3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one

C22H40O2 — CID 15948927

IUPAC3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCO)C(C)(C)CCC1=O
InChIInChI=1S/C22H40O2/c1-19-20(22(2,3)17-16-21(19)24)15-13-11-9-7-5-4-6-8-10-12-14-18-23/h23H,4-18H2,1-3H3
InChIKeyKWDRAQJHUWWKEA-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.37
Rot. Bonds13

About 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 15948927) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID15948927
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCO)C(C)(C)CCC1=O
InChIInChI=1S/C22H40O2/c1-19-20(22(2,3)17-16-21(19)24)15-13-11-9-7-5-4-6-8-10-12-14-18-23/h23H,4-18H2,1-3H3
InChIKeyKWDRAQJHUWWKEA-UHFFFAOYSA-N
XLogP6.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.37
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)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 15948927) is 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCCCO)C(C)(C)CCC1=O.
What is the InChIKey of 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is KWDRAQJHUWWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-19-20(22(2,3)17-16-21(19)24)15-13-11-9-7-5-4-6-8-10-12-14-18-23/h23H,4-18H2,1-3H3.
What are the key properties of 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 336.56 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 15948927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).