(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate

C20H36O3 — CID 59817118

IUPAC(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)CC(C)(C)C1CCCCC1
InChIInChI=1S/C20H36O3/c1-6-19(2,3)18(22)23-14-10-13-17(21)15-20(4,5)16-11-8-7-9-12-16/h16H,6-15H2,1-5H3
InChIKeyAVGFCWVPANWJQU-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.31
Rot. Bonds9

About (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate

(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate (PubChem CID 59817118) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate
PubChem CID59817118
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)CC(C)(C)C1CCCCC1
InChIInChI=1S/C20H36O3/c1-6-19(2,3)18(22)23-14-10-13-17(21)15-20(4,5)16-11-8-7-9-12-16/h16H,6-15H2,1-5H3
InChIKeyAVGFCWVPANWJQU-UHFFFAOYSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid
CID 67797959
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
tridecyl 2,2-dimethylbutanoate
CID 59651442
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
CID 59819219
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 58422363

Frequently Asked Questions

What is the IUPAC name of (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate?
The IUPAC name of (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate (CID 59817118) is (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate?
The canonical SMILES for (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(=O)CC(C)(C)C1CCCCC1.
What is the InChIKey of (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate?
The InChIKey is AVGFCWVPANWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-6-19(2,3)18(22)23-14-10-13-17(21)15-20(4,5)16-11-8-7-9-12-16/h16H,6-15H2,1-5H3.
What are the key properties of (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate?
(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate has a molecular weight of 324.51 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59817118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).