(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C47H80O7 — CID 159955540

IUPAC(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C19H32O2.C16H26O3.C12H22O2/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h12-16H,6-11H2,1-5H3;10-13,18H,4-9H2,1-3H3;5-9H2,1-4H3
InChIKeyOCQYSZSUWIZUFI-UHFFFAOYSA-N
MW757.15 g/mol
LogP11.02
Rot. Bonds10

About (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 159955540) has the molecular formula C47H80O7 and a molecular weight of 757.15 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID159955540
Molecular FormulaC47H80O7
Molecular Weight757.15 g/mol
Exact Mass756.59
IUPAC Name(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C19H32O2.C16H26O3.C12H22O2/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h12-16H,6-11H2,1-5H3;10-13,18H,4-9H2,1-3H3;5-9H2,1-4H3
InChIKeyOCQYSZSUWIZUFI-UHFFFAOYSA-N
XLogP11.02
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.15
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160741292
[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-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 169424502
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160898467
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91347943
[2-(2,2-dimethylbutanoyloxy)-2-adamantyl]methyl adamantane-1-carboxylate;[1-(2,2-dimethylbutanoyloxy)cyclohexyl]methyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 158611626
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
bis(1-(1-adamantylmethoxy)ethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160583883
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
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159237618
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 158106291

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 159955540) is (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is OCQYSZSUWIZUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H26O3.C12H22O2/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h12-16H,6-11H2,1-5H3;10-13,18H,4-9H2,1-3H3;5-9H2,1-4H3.
What are the key properties of (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 757.15 g/mol, XLogP of 11.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159955540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).