4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C79H132O16 — CID 167549639

IUPAC4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESC.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C19H32O2.C18H26O6.C16H26O4.C14H26O2.C10H14O2.2CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-7(2)8-4-5-9(11)10(12)6-8;;/h12-16H,6-11H2,1-5H3;10-13,15H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;4-7,11-12H,3H2,1-2H3;2*1H4
InChIKeyCFVFZKRHWFUJBT-UHFFFAOYSA-N
MW1337.91 g/mol
LogP17.04
Rot. Bonds18

About 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 167549639) has the molecular formula C79H132O16 and a molecular weight of 1337.91 g/mol. Its IUPAC name is 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID167549639
Molecular FormulaC79H132O16
Molecular Weight1337.91 g/mol
Exact Mass1336.95
IUPAC Name4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESC.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C19H32O2.C18H26O6.C16H26O4.C14H26O2.C10H14O2.2CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-7(2)8-4-5-9(11)10(12)6-8;;/h12-16H,6-11H2,1-5H3;10-13,15H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;4-7,11-12H,3H2,1-2H3;2*1H4
InChIKeyCFVFZKRHWFUJBT-UHFFFAOYSA-N
XLogP17.04
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.91
LogP ≤ 517.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 162163591
4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 164991481
4-butan-2-ylphenol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 167706730
4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 159338709
tert-butyl 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159468780
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 161133564
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 161052550
(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 160615059
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[1-(1-methoxypropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 159069226
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(6-methoxyspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 159060355
4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 163992753
4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 162254933

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 167549639) is 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is CFVFZKRHWFUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H26O6.C16H26O4.C14H26O2.C10H14O2.2CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-7(2)8-4-5-9(11)10(12)6-8;;/h12-16H,6-11H2,1-5H3;10-13,15H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;4-7,11-12H,3H2,1-2H3;2*1H4.
What are the key properties of 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1337.91 g/mol, XLogP of 17.04, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzene-1,2-diol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 167549639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).