3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one

C20H36O2 — CID 10495059

IUPAC3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C20H36O2/c1-18-19(15-13-16-20(18)22)14-11-9-7-5-3-2-4-6-8-10-12-17-21/h21H,2-17H2,1H3
InChIKeyQGXUYVLGLZMWPS-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.73
Rot. Bonds13

About 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one

3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one (PubChem CID 10495059) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one
PubChem CID10495059
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C20H36O2/c1-18-19(15-13-16-20(18)22)14-11-9-7-5-3-2-4-6-8-10-12-17-21/h21H,2-17H2,1H3
InChIKeyQGXUYVLGLZMWPS-UHFFFAOYSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.73
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-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one (CID 10495059) is 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCCCO)CCCC1=O.
What is the InChIKey of 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is QGXUYVLGLZMWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-18-19(15-13-16-20(18)22)14-11-9-7-5-3-2-4-6-8-10-12-17-21/h21H,2-17H2,1H3.
What are the key properties of 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one?
3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 308.51 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-hydroxytridecyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10495059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).