2,3-bis(5-methyltridecyl)but-2-enedioic acid

C32H60O4 — CID 123233302

IUPAC2,3-bis(5-methyltridecyl)but-2-enedioic acid
SMILESCCCCCCCCC(C)CCCCC(C(=O)O)=C(CCCCC(C)CCCCCCCC)C(=O)O
InChIInChI=1S/C32H60O4/c1-5-7-9-11-13-15-21-27(3)23-17-19-25-29(31(33)34)30(32(35)36)26-20-18-24-28(4)22-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyGMSIFESVGGHWMG-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.35
Rot. Bonds26

About 2,3-bis(5-methyltridecyl)but-2-enedioic acid

2,3-bis(5-methyltridecyl)but-2-enedioic acid (PubChem CID 123233302) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 2,3-bis(5-methyltridecyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(5-methyltridecyl)but-2-enedioic acid
PubChem CID123233302
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name2,3-bis(5-methyltridecyl)but-2-enedioic acid
SMILESCCCCCCCCC(C)CCCCC(C(=O)O)=C(CCCCC(C)CCCCCCCC)C(=O)O
InChIInChI=1S/C32H60O4/c1-5-7-9-11-13-15-21-27(3)23-17-19-25-29(31(33)34)30(32(35)36)26-20-18-24-28(4)22-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyGMSIFESVGGHWMG-UHFFFAOYSA-N
XLogP10.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
(11S)-11-methylhexadecanoic acid
CID 162980930
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8-methylhexadecanoic acid
CID 5312298
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
2-butyl-3-octylbut-2-enedioic acid
CID 54144234

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(5-methyltridecyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(5-methyltridecyl)but-2-enedioic acid (CID 123233302) is 2,3-bis(5-methyltridecyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(5-methyltridecyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(5-methyltridecyl)but-2-enedioic acid is CCCCCCCCC(C)CCCCC(C(=O)O)=C(CCCCC(C)CCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis(5-methyltridecyl)but-2-enedioic acid?
The InChIKey is GMSIFESVGGHWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O4/c1-5-7-9-11-13-15-21-27(3)23-17-19-25-29(31(33)34)30(32(35)36)26-20-18-24-28(4)22-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2,3-bis(5-methyltridecyl)but-2-enedioic acid?
2,3-bis(5-methyltridecyl)but-2-enedioic acid has a molecular weight of 508.83 g/mol, XLogP of 10.35, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(5-methyltridecyl)but-2-enedioic acid is sourced from PubChem (CID 123233302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).