(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate

C16H30O3 — CID 118214260

IUPAC(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate
SMILESCC(C)(C)CCCCC(=O)OCC1CCCC(O)C1
InChIInChI=1S/C16H30O3/c1-16(2,3)10-5-4-9-15(18)19-12-13-7-6-8-14(17)11-13/h13-14,17H,4-12H2,1-3H3
InChIKeyBXJZQZBVGREZFA-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.69
Rot. Bonds6

About (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate

(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate (PubChem CID 118214260) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate.

Molecular Properties

Compound Name(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate
PubChem CID118214260
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate
SMILESCC(C)(C)CCCCC(=O)OCC1CCCC(O)C1
InChIInChI=1S/C16H30O3/c1-16(2,3)10-5-4-9-15(18)19-12-13-7-6-8-14(17)11-13/h13-14,17H,4-12H2,1-3H3
InChIKeyBXJZQZBVGREZFA-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate?
The IUPAC name of (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate (CID 118214260) is (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate.
What is the SMILES notation for (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate?
The canonical SMILES for (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate is CC(C)(C)CCCCC(=O)OCC1CCCC(O)C1.
What is the InChIKey of (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate?
The InChIKey is BXJZQZBVGREZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-16(2,3)10-5-4-9-15(18)19-12-13-7-6-8-14(17)11-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate?
(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate has a molecular weight of 270.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate is sourced from PubChem (CID 118214260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).