1-(3-methylcyclohexyl)oxyhex-5-en-2-one

C13H22O2 — CID 19793908

IUPAC1-(3-methylcyclohexyl)oxyhex-5-en-2-one
SMILESC=CCCC(=O)COC1CCCC(C)C1
InChIInChI=1S/C13H22O2/c1-3-4-7-12(14)10-15-13-8-5-6-11(2)9-13/h3,11,13H,1,4-10H2,2H3
InChIKeyIPRWHUUVYMTXGN-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds6

About 1-(3-methylcyclohexyl)oxyhex-5-en-2-one

1-(3-methylcyclohexyl)oxyhex-5-en-2-one (PubChem CID 19793908) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)oxyhex-5-en-2-one.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)oxyhex-5-en-2-one
PubChem CID19793908
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(3-methylcyclohexyl)oxyhex-5-en-2-one
SMILESC=CCCC(=O)COC1CCCC(C)C1
InChIInChI=1S/C13H22O2/c1-3-4-7-12(14)10-15-13-8-5-6-11(2)9-13/h3,11,13H,1,4-10H2,2H3
InChIKeyIPRWHUUVYMTXGN-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
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-(3-methylcyclohexyl)oxyhex-5-en-2-one?
The IUPAC name of 1-(3-methylcyclohexyl)oxyhex-5-en-2-one (CID 19793908) is 1-(3-methylcyclohexyl)oxyhex-5-en-2-one.
What is the SMILES notation for 1-(3-methylcyclohexyl)oxyhex-5-en-2-one?
The canonical SMILES for 1-(3-methylcyclohexyl)oxyhex-5-en-2-one is C=CCCC(=O)COC1CCCC(C)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)oxyhex-5-en-2-one?
The InChIKey is IPRWHUUVYMTXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-7-12(14)10-15-13-8-5-6-11(2)9-13/h3,11,13H,1,4-10H2,2H3.
What are the key properties of 1-(3-methylcyclohexyl)oxyhex-5-en-2-one?
1-(3-methylcyclohexyl)oxyhex-5-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)oxyhex-5-en-2-one is sourced from PubChem (CID 19793908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).