(2,4-dimethylcyclohexyl) propanoate

C11H20O2 — CID 129231866

IUPAC(2,4-dimethylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCC(C)CC1C
InChIInChI=1S/C11H20O2/c1-4-11(12)13-10-6-5-8(2)7-9(10)3/h8-10H,4-7H2,1-3H3
InChIKeyVWJXSIVVVDFJBZ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.76
Rot. Bonds2

About (2,4-dimethylcyclohexyl) propanoate

(2,4-dimethylcyclohexyl) propanoate (PubChem CID 129231866) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (2,4-dimethylcyclohexyl) propanoate.

Molecular Properties

Compound Name(2,4-dimethylcyclohexyl) propanoate
PubChem CID129231866
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(2,4-dimethylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCC(C)CC1C
InChIInChI=1S/C11H20O2/c1-4-11(12)13-10-6-5-8(2)7-9(10)3/h8-10H,4-7H2,1-3H3
InChIKeyVWJXSIVVVDFJBZ-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylcyclohexyl) propanoate?
The IUPAC name of (2,4-dimethylcyclohexyl) propanoate (CID 129231866) is (2,4-dimethylcyclohexyl) propanoate.
What is the SMILES notation for (2,4-dimethylcyclohexyl) propanoate?
The canonical SMILES for (2,4-dimethylcyclohexyl) propanoate is CCC(=O)OC1CCC(C)CC1C.
What is the InChIKey of (2,4-dimethylcyclohexyl) propanoate?
The InChIKey is VWJXSIVVVDFJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-11(12)13-10-6-5-8(2)7-9(10)3/h8-10H,4-7H2,1-3H3.
What are the key properties of (2,4-dimethylcyclohexyl) propanoate?
(2,4-dimethylcyclohexyl) propanoate has a molecular weight of 184.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylcyclohexyl) propanoate is sourced from PubChem (CID 129231866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).