2-propylhexacosa-6,8,10,12,18-pentaenoic acid

C29H48O2 — CID 123541136

IUPAC2-propylhexacosa-6,8,10,12,18-pentaenoic acid
SMILESCCCCCCCC=CCCCCC=CC=CC=CC=CCCCC(CCC)C(=O)O
InChIInChI=1S/C29H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(26-4-2)29(30)31/h10-11,16-23,28H,3-9,12-15,24-27H2,1-2H3,(H,30,31)
InChIKeyBEVKPUNNUSPVIH-UHFFFAOYSA-N
MW428.70 g/mol
LogP9.36
Rot. Bonds21

About 2-propylhexacosa-6,8,10,12,18-pentaenoic acid

2-propylhexacosa-6,8,10,12,18-pentaenoic acid (PubChem CID 123541136) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2-propylhexacosa-6,8,10,12,18-pentaenoic acid.

Molecular Properties

Compound Name2-propylhexacosa-6,8,10,12,18-pentaenoic acid
PubChem CID123541136
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2-propylhexacosa-6,8,10,12,18-pentaenoic acid
SMILESCCCCCCCC=CCCCCC=CC=CC=CC=CCCCC(CCC)C(=O)O
InChIInChI=1S/C29H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(26-4-2)29(30)31/h10-11,16-23,28H,3-9,12-15,24-27H2,1-2H3,(H,30,31)
InChIKeyBEVKPUNNUSPVIH-UHFFFAOYSA-N
XLogP9.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-propylhexacosa-6,8,10,12,18-pentaenoic 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

2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(E)-2-ethyldodec-6-enoic acid
CID 169209778
2-propylhexacosa-16,18,20-trienamide
CID 173137662
2-propyltetracosa-12,14,16,18-tetraenamide
CID 140665125
2-propylheptacosa-17,19,21-trienamide
CID 140559798
2-propylhexadeca-13,15-dienoic acid
CID 175937225

Frequently Asked Questions

What is the IUPAC name of 2-propylhexacosa-6,8,10,12,18-pentaenoic acid?
The IUPAC name of 2-propylhexacosa-6,8,10,12,18-pentaenoic acid (CID 123541136) is 2-propylhexacosa-6,8,10,12,18-pentaenoic acid.
What is the SMILES notation for 2-propylhexacosa-6,8,10,12,18-pentaenoic acid?
The canonical SMILES for 2-propylhexacosa-6,8,10,12,18-pentaenoic acid is CCCCCCCC=CCCCCC=CC=CC=CC=CCCCC(CCC)C(=O)O.
What is the InChIKey of 2-propylhexacosa-6,8,10,12,18-pentaenoic acid?
The InChIKey is BEVKPUNNUSPVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(26-4-2)29(30)31/h10-11,16-23,28H,3-9,12-15,24-27H2,1-2H3,(H,30,31).
What are the key properties of 2-propylhexacosa-6,8,10,12,18-pentaenoic acid?
2-propylhexacosa-6,8,10,12,18-pentaenoic acid has a molecular weight of 428.70 g/mol, XLogP of 9.36, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexacosa-6,8,10,12,18-pentaenoic acid is sourced from PubChem (CID 123541136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).