2-(1-hydroxycyclohexyl)hept-6-en-3-one

C13H22O2 — CID 71391782

IUPAC2-(1-hydroxycyclohexyl)hept-6-en-3-one
SMILESC=CCCC(=O)C(C)C1(O)CCCCC1
InChIInChI=1S/C13H22O2/c1-3-4-8-12(14)11(2)13(15)9-6-5-7-10-13/h3,11,15H,1,4-10H2,2H3
InChIKeyGILPXKWUJBHPQC-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)hept-6-en-3-one

2-(1-hydroxycyclohexyl)hept-6-en-3-one (PubChem CID 71391782) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)hept-6-en-3-one.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)hept-6-en-3-one
PubChem CID71391782
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(1-hydroxycyclohexyl)hept-6-en-3-one
SMILESC=CCCC(=O)C(C)C1(O)CCCCC1
InChIInChI=1S/C13H22O2/c1-3-4-8-12(14)11(2)13(15)9-6-5-7-10-13/h3,11,15H,1,4-10H2,2H3
InChIKeyGILPXKWUJBHPQC-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)hept-6-en-3-one?
The IUPAC name of 2-(1-hydroxycyclohexyl)hept-6-en-3-one (CID 71391782) is 2-(1-hydroxycyclohexyl)hept-6-en-3-one.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)hept-6-en-3-one?
The canonical SMILES for 2-(1-hydroxycyclohexyl)hept-6-en-3-one is C=CCCC(=O)C(C)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)hept-6-en-3-one?
The InChIKey is GILPXKWUJBHPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-8-12(14)11(2)13(15)9-6-5-7-10-13/h3,11,15H,1,4-10H2,2H3.
What are the key properties of 2-(1-hydroxycyclohexyl)hept-6-en-3-one?
2-(1-hydroxycyclohexyl)hept-6-en-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)hept-6-en-3-one is sourced from PubChem (CID 71391782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).