11,11-diethyl-2-octyltridec-2-enoic acid

C25H48O2 — CID 141205952

IUPAC11,11-diethyl-2-octyltridec-2-enoic acid
SMILESCCCCCCCCC(=CCCCCCCCC(CC)(CC)CC)C(=O)O
InChIInChI=1S/C25H48O2/c1-5-9-10-11-14-17-20-23(24(26)27)21-18-15-12-13-16-19-22-25(6-2,7-3)8-4/h21H,5-20,22H2,1-4H3,(H,26,27)
InChIKeyOKNFPAJYLCKKBE-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.70
Rot. Bonds19

About 11,11-diethyl-2-octyltridec-2-enoic acid

11,11-diethyl-2-octyltridec-2-enoic acid (PubChem CID 141205952) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 11,11-diethyl-2-octyltridec-2-enoic acid.

Molecular Properties

Compound Name11,11-diethyl-2-octyltridec-2-enoic acid
PubChem CID141205952
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name11,11-diethyl-2-octyltridec-2-enoic acid
SMILESCCCCCCCCC(=CCCCCCCCC(CC)(CC)CC)C(=O)O
InChIInChI=1S/C25H48O2/c1-5-9-10-11-14-17-20-23(24(26)27)21-18-15-12-13-16-19-22-25(6-2,7-3)8-4/h21H,5-20,22H2,1-4H3,(H,26,27)
InChIKeyOKNFPAJYLCKKBE-UHFFFAOYSA-N
XLogP8.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 11,11-diethyl-2-octyltridec-2-enoic 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-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
azanium 11,11-diethyl-2-octyltridec-2-enoate
CID 141205951
11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid
CID 141205962
(E)-2-(2-methoxyethyl)dec-2-enoic acid
CID 174791406
2-octadecylidenebutanedioic acid
CID 141239026
2-octylpent-2-enedioic acid
CID 78151404
2-dodecylpentadec-2-enamide
CID 173002797
9-acetyloctadec-9-enoic acid
CID 123865371
(2E,4Z)-2-hexyldeca-2,4-dienoic acid
CID 87447693
2-pentadecylicosa-2,4-dienoic acid
CID 175591477
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224

Frequently Asked Questions

What is the IUPAC name of 11,11-diethyl-2-octyltridec-2-enoic acid?
The IUPAC name of 11,11-diethyl-2-octyltridec-2-enoic acid (CID 141205952) is 11,11-diethyl-2-octyltridec-2-enoic acid.
What is the SMILES notation for 11,11-diethyl-2-octyltridec-2-enoic acid?
The canonical SMILES for 11,11-diethyl-2-octyltridec-2-enoic acid is CCCCCCCCC(=CCCCCCCCC(CC)(CC)CC)C(=O)O.
What is the InChIKey of 11,11-diethyl-2-octyltridec-2-enoic acid?
The InChIKey is OKNFPAJYLCKKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-5-9-10-11-14-17-20-23(24(26)27)21-18-15-12-13-16-19-22-25(6-2,7-3)8-4/h21H,5-20,22H2,1-4H3,(H,26,27).
What are the key properties of 11,11-diethyl-2-octyltridec-2-enoic acid?
11,11-diethyl-2-octyltridec-2-enoic acid has a molecular weight of 380.66 g/mol, XLogP of 8.70, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diethyl-2-octyltridec-2-enoic acid is sourced from PubChem (CID 141205952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).