2-phenyloctadecanoate

C24H39O2- — CID 22742145

IUPAC2-phenyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26)/p-1
InChIKeyMKJHXLKVZNDNDB-UHFFFAOYSA-M
MW359.57 g/mol
LogP6.39
Rot. Bonds17

About 2-phenyloctadecanoate

2-phenyloctadecanoate (PubChem CID 22742145) has the molecular formula C24H39O2- and a molecular weight of 359.57 g/mol. Its IUPAC name is 2-phenyloctadecanoate.

Molecular Properties

Compound Name2-phenyloctadecanoate
PubChem CID22742145
Molecular FormulaC24H39O2-
Molecular Weight359.57 g/mol
Exact Mass359.30
IUPAC Name2-phenyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26)/p-1
InChIKeyMKJHXLKVZNDNDB-UHFFFAOYSA-M
XLogP6.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenyloctadecanoate 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-phenyloctadecanoyl chloride
CID 154195260
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
2-phenylheptanamide
CID 67221214
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-phenylheptanoate
CID 143443478
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
1,1'-biphenyl;2-methyloctanoate
CID 22157313
heptyl 2-phenylhexanoate
CID 67351180
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042

Frequently Asked Questions

What is the IUPAC name of 2-phenyloctadecanoate?
The IUPAC name of 2-phenyloctadecanoate (CID 22742145) is 2-phenyloctadecanoate.
What is the SMILES notation for 2-phenyloctadecanoate?
The canonical SMILES for 2-phenyloctadecanoate is CCCCCCCCCCCCCCCCC(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-phenyloctadecanoate?
The InChIKey is MKJHXLKVZNDNDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26)/p-1.
What are the key properties of 2-phenyloctadecanoate?
2-phenyloctadecanoate has a molecular weight of 359.57 g/mol, XLogP of 6.39, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyloctadecanoate is sourced from PubChem (CID 22742145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).