2-tetradecyloctadecanedioic acid

C32H62O4 — CID 57131280

IUPAC2-tetradecyloctadecanedioic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-12-15-18-21-24-27-30(32(35)36)28-25-22-19-16-13-10-9-11-14-17-20-23-26-29-31(33)34/h30H,2-29H2,1H3,(H,33,34)(H,35,36)
InChIKeyLEIYUWOPKZDDJY-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.71
Rot. Bonds30

About 2-tetradecyloctadecanedioic acid

2-tetradecyloctadecanedioic acid (PubChem CID 57131280) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 2-tetradecyloctadecanedioic acid.

Molecular Properties

Compound Name2-tetradecyloctadecanedioic acid
PubChem CID57131280
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name2-tetradecyloctadecanedioic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-12-15-18-21-24-27-30(32(35)36)28-25-22-19-16-13-10-9-11-14-17-20-23-26-29-31(33)34/h30H,2-29H2,1H3,(H,33,34)(H,35,36)
InChIKeyLEIYUWOPKZDDJY-UHFFFAOYSA-N
XLogP10.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tetradecyloctadecanedioic 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

dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-heptylpentanedioic acid
CID 18353896
2,5-dioctyldecanedioic acid
CID 57235020
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of 2-tetradecyloctadecanedioic acid?
The IUPAC name of 2-tetradecyloctadecanedioic acid (CID 57131280) is 2-tetradecyloctadecanedioic acid.
What is the SMILES notation for 2-tetradecyloctadecanedioic acid?
The canonical SMILES for 2-tetradecyloctadecanedioic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-tetradecyloctadecanedioic acid?
The InChIKey is LEIYUWOPKZDDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-12-15-18-21-24-27-30(32(35)36)28-25-22-19-16-13-10-9-11-14-17-20-23-26-29-31(33)34/h30H,2-29H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-tetradecyloctadecanedioic acid?
2-tetradecyloctadecanedioic acid has a molecular weight of 510.84 g/mol, XLogP of 10.71, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecyloctadecanedioic acid is sourced from PubChem (CID 57131280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).