3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one

C19H34O2 — CID 10780180

IUPAC3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C19H34O2/c1-17-18(14-12-15-19(17)21)13-10-8-6-4-2-3-5-7-9-11-16-20/h20H,2-16H2,1H3
InChIKeyQXFYDQMUZMAMAL-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.34
Rot. Bonds12

About 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one

3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one (PubChem CID 10780180) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one
PubChem CID10780180
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C19H34O2/c1-17-18(14-12-15-19(17)21)13-10-8-6-4-2-3-5-7-9-11-16-20/h20H,2-16H2,1H3
InChIKeyQXFYDQMUZMAMAL-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one (CID 10780180) is 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCCO)CCCC1=O.
What is the InChIKey of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is QXFYDQMUZMAMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-17-18(14-12-15-19(17)21)13-10-8-6-4-2-3-5-7-9-11-16-20/h20H,2-16H2,1H3.
What are the key properties of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one?
3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 294.48 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-hydroxydodecyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10780180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).