hexadecan-7-ol;octadecanoic acid

C34H70O3 — CID 174589795

IUPAChexadecan-7-ol;octadecanoic acid
SMILESCCCCCCCCCC(O)CCCCCC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2/h2-17H2,1H3,(H,19,20);16-17H,3-15H2,1-2H3
InChIKeyITBPLHISCCEWJG-UHFFFAOYSA-N
MW526.93 g/mol
LogP11.79
Rot. Bonds29

About hexadecan-7-ol;octadecanoic acid

hexadecan-7-ol;octadecanoic acid (PubChem CID 174589795) has the molecular formula C34H70O3 and a molecular weight of 526.93 g/mol. Its IUPAC name is hexadecan-7-ol;octadecanoic acid.

Molecular Properties

Compound Namehexadecan-7-ol;octadecanoic acid
PubChem CID174589795
Molecular FormulaC34H70O3
Molecular Weight526.93 g/mol
Exact Mass526.53
IUPAC Namehexadecan-7-ol;octadecanoic acid
SMILESCCCCCCCCCC(O)CCCCCC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2/h2-17H2,1H3,(H,19,20);16-17H,3-15H2,1-2H3
InChIKeyITBPLHISCCEWJG-UHFFFAOYSA-N
XLogP11.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexadecan-7-ol;octadecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392
20-hydroxyheptacosanoic acid
CID 169277503

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-ol;octadecanoic acid?
The IUPAC name of hexadecan-7-ol;octadecanoic acid (CID 174589795) is hexadecan-7-ol;octadecanoic acid.
What is the SMILES notation for hexadecan-7-ol;octadecanoic acid?
The canonical SMILES for hexadecan-7-ol;octadecanoic acid is CCCCCCCCCC(O)CCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecan-7-ol;octadecanoic acid?
The InChIKey is ITBPLHISCCEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-10-11-13-15-16(17)14-12-8-6-4-2/h2-17H2,1H3,(H,19,20);16-17H,3-15H2,1-2H3.
What are the key properties of hexadecan-7-ol;octadecanoic acid?
hexadecan-7-ol;octadecanoic acid has a molecular weight of 526.93 g/mol, XLogP of 11.79, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-ol;octadecanoic acid is sourced from PubChem (CID 174589795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).