(E)-2,3-dioctadecylbut-2-enedioic acid

C40H76O4 — CID 87238050

IUPAC(E)-2,3-dioctadecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCCC/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(41)42)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,41,42)(H,43,44)/b38-37+
InChIKeyQMLWLKASNZTOAH-HEFFKOSUSA-N
MW621.04 g/mol
LogP13.76
Rot. Bonds36

About (E)-2,3-dioctadecylbut-2-enedioic acid

(E)-2,3-dioctadecylbut-2-enedioic acid (PubChem CID 87238050) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is (E)-2,3-dioctadecylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-dioctadecylbut-2-enedioic acid
PubChem CID87238050
Molecular FormulaC40H76O4
Molecular Weight621.04 g/mol
Exact Mass620.57
IUPAC Name(E)-2,3-dioctadecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCCC/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(41)42)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,41,42)(H,43,44)/b38-37+
InChIKeyQMLWLKASNZTOAH-HEFFKOSUSA-N
XLogP13.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 513.76
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

2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
CID 91216022
2-butan-2-ylideneoctanoic acid
CID 173391437
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
CID 173462339
(Z)-9,10-diacetyloctadec-9-enoic acid
CID 150473565

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dioctadecylbut-2-enedioic acid?
The IUPAC name of (E)-2,3-dioctadecylbut-2-enedioic acid (CID 87238050) is (E)-2,3-dioctadecylbut-2-enedioic acid.
What is the SMILES notation for (E)-2,3-dioctadecylbut-2-enedioic acid?
The canonical SMILES for (E)-2,3-dioctadecylbut-2-enedioic acid is CCCCCCCCCCCCCCCCCC/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (E)-2,3-dioctadecylbut-2-enedioic acid?
The InChIKey is QMLWLKASNZTOAH-HEFFKOSUSA-N. The full InChI is InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(41)42)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,41,42)(H,43,44)/b38-37+.
What are the key properties of (E)-2,3-dioctadecylbut-2-enedioic acid?
(E)-2,3-dioctadecylbut-2-enedioic acid has a molecular weight of 621.04 g/mol, XLogP of 13.76, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dioctadecylbut-2-enedioic acid is sourced from PubChem (CID 87238050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).