3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol

C24H46O2 — CID 90940518

IUPAC3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1O
InChIInChI=1S/C24H46O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h23,25-26H,4-20H2,1-3H3
InChIKeyVGAAUANMIKQTBP-UHFFFAOYSA-N
MW366.63 g/mol
LogP6.94
Rot. Bonds15

About 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol

3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 90940518) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID90940518
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1O
InChIInChI=1S/C24H46O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h23,25-26H,4-20H2,1-3H3
InChIKeyVGAAUANMIKQTBP-UHFFFAOYSA-N
XLogP6.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol (CID 90940518) is 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol is CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1O.
What is the InChIKey of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is VGAAUANMIKQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h23,25-26H,4-20H2,1-3H3.
What are the key properties of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 366.63 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 90940518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).