2-(2-methyloctadecan-3-yl)butanedioic acid

C23H44O4 — CID 87918895

IUPAC2-(2-methyloctadecan-3-yl)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(C(C)C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(2)3)21(23(26)27)18-22(24)25/h19-21H,4-18H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJAKSVNMBWFPDFC-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.92
Rot. Bonds19

About 2-(2-methyloctadecan-3-yl)butanedioic acid

2-(2-methyloctadecan-3-yl)butanedioic acid (PubChem CID 87918895) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-(2-methyloctadecan-3-yl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methyloctadecan-3-yl)butanedioic acid
PubChem CID87918895
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-(2-methyloctadecan-3-yl)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(C(C)C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(2)3)21(23(26)27)18-22(24)25/h19-21H,4-18H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJAKSVNMBWFPDFC-UHFFFAOYSA-N
XLogP6.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.92
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-(15-methyltritriacontan-14-yl)butanedioic acid
CID 87918896
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-(1,2-dichloroundecyl)butanedioic acid
CID 14325592
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid
CID 174968697
3-ethoxycarbonyl-4-methyloctadecanoic acid
CID 174727043
2-methyl-3-propan-2-yltetradecane
CID 154298453
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloctadecan-3-yl)butanedioic acid?
The IUPAC name of 2-(2-methyloctadecan-3-yl)butanedioic acid (CID 87918895) is 2-(2-methyloctadecan-3-yl)butanedioic acid.
What is the SMILES notation for 2-(2-methyloctadecan-3-yl)butanedioic acid?
The canonical SMILES for 2-(2-methyloctadecan-3-yl)butanedioic acid is CCCCCCCCCCCCCCCC(C(C)C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methyloctadecan-3-yl)butanedioic acid?
The InChIKey is JAKSVNMBWFPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(2)3)21(23(26)27)18-22(24)25/h19-21H,4-18H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-(2-methyloctadecan-3-yl)butanedioic acid?
2-(2-methyloctadecan-3-yl)butanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 6.92, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloctadecan-3-yl)butanedioic acid is sourced from PubChem (CID 87918895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).