2-methyl-3-octadecylbutanedioic acid

C23H44O4 — CID 21183584

IUPAC2-methyl-3-octadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)20(2)22(24)25/h20-21H,3-19H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyCXQYNQXTQGZPQT-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.06
Rot. Bonds20

About 2-methyl-3-octadecylbutanedioic acid

2-methyl-3-octadecylbutanedioic acid (PubChem CID 21183584) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-methyl-3-octadecylbutanedioic acid.

Molecular Properties

Compound Name2-methyl-3-octadecylbutanedioic acid
PubChem CID21183584
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-methyl-3-octadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)20(2)22(24)25/h20-21H,3-19H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyCXQYNQXTQGZPQT-UHFFFAOYSA-N
XLogP7.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-methylbutanedioic acid;gold
CID 174979510
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-butan-2-ylpentadecanoic acid
CID 87442316
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-methyl-3-tetradecylheptadecanoic acid
CID 176900342
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-octadecan-7-ylhexadecanoic acid
CID 57023250

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-octadecylbutanedioic acid?
The IUPAC name of 2-methyl-3-octadecylbutanedioic acid (CID 21183584) is 2-methyl-3-octadecylbutanedioic acid.
What is the SMILES notation for 2-methyl-3-octadecylbutanedioic acid?
The canonical SMILES for 2-methyl-3-octadecylbutanedioic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-octadecylbutanedioic acid?
The InChIKey is CXQYNQXTQGZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)20(2)22(24)25/h20-21H,3-19H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-3-octadecylbutanedioic acid?
2-methyl-3-octadecylbutanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 7.06, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octadecylbutanedioic acid is sourced from PubChem (CID 21183584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).