15-tetradecoxyoctacosanoic acid

C42H84O3 — CID 123678388

IUPAC15-tetradecoxyoctacosanoic acid
SMILESCCCCCCCCCCCCCCOC(CCCCCCCCCCCCC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H84O3/c1-3-5-7-9-11-13-15-20-24-28-32-36-40-45-41(37-33-29-25-21-17-14-12-10-8-6-4-2)38-34-30-26-22-18-16-19-23-27-31-35-39-42(43)44/h41H,3-40H2,1-2H3,(H,43,44)
InChIKeyFBMSFBLKWKBSTI-UHFFFAOYSA-N
MW637.13 g/mol
LogP14.93
Rot. Bonds40

About 15-tetradecoxyoctacosanoic acid

15-tetradecoxyoctacosanoic acid (PubChem CID 123678388) has the molecular formula C42H84O3 and a molecular weight of 637.13 g/mol. Its IUPAC name is 15-tetradecoxyoctacosanoic acid.

Molecular Properties

Compound Name15-tetradecoxyoctacosanoic acid
PubChem CID123678388
Molecular FormulaC42H84O3
Molecular Weight637.13 g/mol
Exact Mass636.64
IUPAC Name15-tetradecoxyoctacosanoic acid
SMILESCCCCCCCCCCCCCCOC(CCCCCCCCCCCCC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H84O3/c1-3-5-7-9-11-13-15-20-24-28-32-36-40-45-41(37-33-29-25-21-17-14-12-10-8-6-4-2)38-34-30-26-22-18-16-19-23-27-31-35-39-42(43)44/h41H,3-40H2,1-2H3,(H,43,44)
InChIKeyFBMSFBLKWKBSTI-UHFFFAOYSA-N
XLogP14.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.13
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-tetradecoxyoctacosanoic 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

4-pentadecan-8-yloxybutanoic acid
CID 138728813
13-methoxyhenicosanoic acid
CID 15389271
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
13-hydroperoxyoctadecanoic acid
CID 86209099
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
9-acetyloxydocosanoic acid
CID 86038226
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996
6-tetracosanoyloxytetracosanoic acid
CID 133051698
9-heptadecanoyloxytricosanoic acid
CID 138132695

Frequently Asked Questions

What is the IUPAC name of 15-tetradecoxyoctacosanoic acid?
The IUPAC name of 15-tetradecoxyoctacosanoic acid (CID 123678388) is 15-tetradecoxyoctacosanoic acid.
What is the SMILES notation for 15-tetradecoxyoctacosanoic acid?
The canonical SMILES for 15-tetradecoxyoctacosanoic acid is CCCCCCCCCCCCCCOC(CCCCCCCCCCCCC)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-tetradecoxyoctacosanoic acid?
The InChIKey is FBMSFBLKWKBSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O3/c1-3-5-7-9-11-13-15-20-24-28-32-36-40-45-41(37-33-29-25-21-17-14-12-10-8-6-4-2)38-34-30-26-22-18-16-19-23-27-31-35-39-42(43)44/h41H,3-40H2,1-2H3,(H,43,44).
What are the key properties of 15-tetradecoxyoctacosanoic acid?
15-tetradecoxyoctacosanoic acid has a molecular weight of 637.13 g/mol, XLogP of 14.93, 40 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tetradecoxyoctacosanoic acid is sourced from PubChem (CID 123678388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).