3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one

C18H32O2 — CID 10731477

IUPAC3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C18H32O2/c1-16-17(13-11-14-18(16)20)12-9-7-5-3-2-4-6-8-10-15-19/h19H,2-15H2,1H3
InChIKeyREKKCYFYHBLAQD-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.95
Rot. Bonds11

About 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one

3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one (PubChem CID 10731477) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one
PubChem CID10731477
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCO)CCCC1=O
InChIInChI=1S/C18H32O2/c1-16-17(13-11-14-18(16)20)12-9-7-5-3-2-4-6-8-10-15-19/h19H,2-15H2,1H3
InChIKeyREKKCYFYHBLAQD-UHFFFAOYSA-N
XLogP4.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.95
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-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one (CID 10731477) is 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCO)CCCC1=O.
What is the InChIKey of 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is REKKCYFYHBLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-16-17(13-11-14-18(16)20)12-9-7-5-3-2-4-6-8-10-15-19/h19H,2-15H2,1H3.
What are the key properties of 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one?
3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 280.45 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-hydroxyundecyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10731477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).