3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

C25H46O2 — CID 15948929

IUPAC3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCCCO)C(C)(C)CCC1=O
InChIInChI=1S/C25H46O2/c1-22-23(25(2,3)20-19-24(22)27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-26/h26H,4-21H2,1-3H3
InChIKeyYCGDYXSEXMQFIU-UHFFFAOYSA-N
MW378.64 g/mol
LogP7.54
Rot. Bonds16

About 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 15948929) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID15948929
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCCCO)C(C)(C)CCC1=O
InChIInChI=1S/C25H46O2/c1-22-23(25(2,3)20-19-24(22)27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-26/h26H,4-21H2,1-3H3
InChIKeyYCGDYXSEXMQFIU-UHFFFAOYSA-N
XLogP7.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 57.54
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-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 15948929) is 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCCCCCCCCCCCCCCCO)C(C)(C)CCC1=O.
What is the InChIKey of 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is YCGDYXSEXMQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O2/c1-22-23(25(2,3)20-19-24(22)27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-26/h26H,4-21H2,1-3H3.
What are the key properties of 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 378.64 g/mol, XLogP of 7.54, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 15948929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).