2-hexadecyl-3-octadecylbutanedioic acid

C38H74O4 — CID 21183607

IUPAC2-hexadecyl-3-octadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(38(41)42)35(37(39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyXCWDMEDPGBPWCK-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.91
Rot. Bonds35

About 2-hexadecyl-3-octadecylbutanedioic acid

2-hexadecyl-3-octadecylbutanedioic acid (PubChem CID 21183607) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-hexadecyl-3-octadecylbutanedioic acid.

Molecular Properties

Compound Name2-hexadecyl-3-octadecylbutanedioic acid
PubChem CID21183607
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2-hexadecyl-3-octadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(38(41)42)35(37(39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyXCWDMEDPGBPWCK-UHFFFAOYSA-N
XLogP12.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexadecyl-3-octadecylbutanedioic 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

2,3-di(icosyl)butanedioic acid
CID 140519407
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-methyl-3-octadecylbutanedioic acid
CID 21183584
3-hydroxy-2-octyldodecanoic acid
CID 86181750
2-butan-2-ylpentadecanoic acid
CID 87442316

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-3-octadecylbutanedioic acid?
The IUPAC name of 2-hexadecyl-3-octadecylbutanedioic acid (CID 21183607) is 2-hexadecyl-3-octadecylbutanedioic acid.
What is the SMILES notation for 2-hexadecyl-3-octadecylbutanedioic acid?
The canonical SMILES for 2-hexadecyl-3-octadecylbutanedioic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-hexadecyl-3-octadecylbutanedioic acid?
The InChIKey is XCWDMEDPGBPWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(38(41)42)35(37(39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 2-hexadecyl-3-octadecylbutanedioic acid?
2-hexadecyl-3-octadecylbutanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 12.91, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-3-octadecylbutanedioic acid is sourced from PubChem (CID 21183607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).