1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate

C26H46O4 — CID 158928757

IUPAC1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C16H26O2.C10H20O2/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-5-7-8-12-9(11)10(3,4)6-2/h11-13H,4-10H2,1-3H3;5-8H2,1-4H3
InChIKeyJITVJDZYEYSXAC-UHFFFAOYSA-N
MW422.65 g/mol
LogP6.70
Rot. Bonds8

About 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate

1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate (PubChem CID 158928757) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
PubChem CID158928757
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C16H26O2.C10H20O2/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-5-7-8-12-9(11)10(3,4)6-2/h11-13H,4-10H2,1-3H3;5-8H2,1-4H3
InChIKeyJITVJDZYEYSXAC-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404
pentyl 2,2-dimethylbutanoate
CID 59940538
tridecyl 2,2-dimethylbutanoate
CID 59651442
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
CID 71176494
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate?
The IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate (CID 158928757) is 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCCCOC(=O)C(C)(C)CC.
What is the InChIKey of 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate?
The InChIKey is JITVJDZYEYSXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C10H20O2/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-5-7-8-12-9(11)10(3,4)6-2/h11-13H,4-10H2,1-3H3;5-8H2,1-4H3.
What are the key properties of 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate?
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate has a molecular weight of 422.65 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158928757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).