(2-methylcyclohex-2-en-1-yl) hexanoate

C13H22O2 — CID 137392252

IUPAC(2-methylcyclohex-2-en-1-yl) hexanoate
SMILESCCCCCC(=O)OC1CCCC=C1C
InChIInChI=1S/C13H22O2/c1-3-4-5-10-13(14)15-12-9-7-6-8-11(12)2/h8,12H,3-7,9-10H2,1-2H3
InChIKeyKSWWXYBHTDCYAM-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds5

About (2-methylcyclohex-2-en-1-yl) hexanoate

(2-methylcyclohex-2-en-1-yl) hexanoate (PubChem CID 137392252) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2-methylcyclohex-2-en-1-yl) hexanoate.

Molecular Properties

Compound Name(2-methylcyclohex-2-en-1-yl) hexanoate
PubChem CID137392252
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2-methylcyclohex-2-en-1-yl) hexanoate
SMILESCCCCCC(=O)OC1CCCC=C1C
InChIInChI=1S/C13H22O2/c1-3-4-5-10-13(14)15-12-9-7-6-8-11(12)2/h8,12H,3-7,9-10H2,1-2H3
InChIKeyKSWWXYBHTDCYAM-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohex-2-en-1-yl) hexanoate?
The IUPAC name of (2-methylcyclohex-2-en-1-yl) hexanoate (CID 137392252) is (2-methylcyclohex-2-en-1-yl) hexanoate.
What is the SMILES notation for (2-methylcyclohex-2-en-1-yl) hexanoate?
The canonical SMILES for (2-methylcyclohex-2-en-1-yl) hexanoate is CCCCCC(=O)OC1CCCC=C1C.
What is the InChIKey of (2-methylcyclohex-2-en-1-yl) hexanoate?
The InChIKey is KSWWXYBHTDCYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-10-13(14)15-12-9-7-6-8-11(12)2/h8,12H,3-7,9-10H2,1-2H3.
What are the key properties of (2-methylcyclohex-2-en-1-yl) hexanoate?
(2-methylcyclohex-2-en-1-yl) hexanoate has a molecular weight of 210.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohex-2-en-1-yl) hexanoate is sourced from PubChem (CID 137392252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).