(5-methyl-2-propan-2-ylcyclohexyl) decanoate

C20H38O2 — CID 12738086

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) decanoate
SMILESCCCCCCCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3
InChIKeyOLKHPKJDRMQATD-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.13
Rot. Bonds10

About (5-methyl-2-propan-2-ylcyclohexyl) decanoate

(5-methyl-2-propan-2-ylcyclohexyl) decanoate (PubChem CID 12738086) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) decanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) decanoate
PubChem CID12738086
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) decanoate
SMILESCCCCCCCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3
InChIKeyOLKHPKJDRMQATD-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5-methyl-2-propan-2-ylcyclohexyl) decanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) decanoate (CID 12738086) is (5-methyl-2-propan-2-ylcyclohexyl) decanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) decanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) decanoate is CCCCCCCCCC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) decanoate?
The InChIKey is OLKHPKJDRMQATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) decanoate?
(5-methyl-2-propan-2-ylcyclohexyl) decanoate has a molecular weight of 310.52 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) decanoate is sourced from PubChem (CID 12738086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).