1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one

C13H22O2 — CID 57172858

IUPAC1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one
SMILESCC(C)(O)CCCC(=O)C1CC=CCC1
InChIInChI=1S/C13H22O2/c1-13(2,15)10-6-9-12(14)11-7-4-3-5-8-11/h3-4,11,15H,5-10H2,1-2H3
InChIKeyQJVWMCJAMMTXPX-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds5

About 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one

1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one (PubChem CID 57172858) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one
PubChem CID57172858
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one
SMILESCC(C)(O)CCCC(=O)C1CC=CCC1
InChIInChI=1S/C13H22O2/c1-13(2,15)10-6-9-12(14)11-7-4-3-5-8-11/h3-4,11,15H,5-10H2,1-2H3
InChIKeyQJVWMCJAMMTXPX-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 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one?
The IUPAC name of 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one (CID 57172858) is 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one?
The canonical SMILES for 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one is CC(C)(O)CCCC(=O)C1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one?
The InChIKey is QJVWMCJAMMTXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,15)10-6-9-12(14)11-7-4-3-5-8-11/h3-4,11,15H,5-10H2,1-2H3.
What are the key properties of 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one?
1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-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 1-cyclohex-3-en-1-yl-5-hydroxy-5-methylhexan-1-one is sourced from PubChem (CID 57172858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).