4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol

C29H55O3- — CID 59229198

IUPAC4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol
SMILESC[CH-]CCCC(C)(O)CCCC(C)CCCC(C)CCC1=CC(O)C(C)C(C)C1OCC
InChIInChI=1S/C29H55O3/c1-8-10-11-19-29(7,31)20-13-16-22(3)14-12-15-23(4)17-18-26-21-27(30)24(5)25(6)28(26)32-9-2/h8,21-25,27-28,30-31H,9-20H2,1-7H3/q-1
InChIKeyPXPHXPXUSVKQKX-UHFFFAOYSA-N
MW451.76 g/mol
LogP7.50
Rot. Bonds17

About 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol

4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol (PubChem CID 59229198) has the molecular formula C29H55O3- and a molecular weight of 451.76 g/mol. Its IUPAC name is 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol
PubChem CID59229198
Molecular FormulaC29H55O3-
Molecular Weight451.76 g/mol
Exact Mass451.42
IUPAC Name4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol
SMILESC[CH-]CCCC(C)(O)CCCC(C)CCCC(C)CCC1=CC(O)C(C)C(C)C1OCC
InChIInChI=1S/C29H55O3/c1-8-10-11-19-29(7,31)20-13-16-22(3)14-12-15-23(4)17-18-26-21-27(30)24(5)25(6)28(26)32-9-2/h8,21-25,27-28,30-31H,9-20H2,1-7H3/q-1
InChIKeyPXPHXPXUSVKQKX-UHFFFAOYSA-N
XLogP7.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol (CID 59229198) is 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol is C[CH-]CCCC(C)(O)CCCC(C)CCCC(C)CCC1=CC(O)C(C)C(C)C1OCC.
What is the InChIKey of 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol?
The InChIKey is PXPHXPXUSVKQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55O3/c1-8-10-11-19-29(7,31)20-13-16-22(3)14-12-15-23(4)17-18-26-21-27(30)24(5)25(6)28(26)32-9-2/h8,21-25,27-28,30-31H,9-20H2,1-7H3/q-1.
What are the key properties of 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol?
4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol has a molecular weight of 451.76 g/mol, XLogP of 7.50, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(11-hydroxy-3,7,11-trimethylhexadecyl)-5,6-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 59229198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).