(E)-2-octadecanoylbut-2-enedioic acid

C22H38O5 — CID 87703911

IUPAC(E)-2-octadecanoylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(22(26)27)18-21(24)25/h18H,2-17H2,1H3,(H,24,25)(H,26,27)/b19-18+
InChIKeyBSFDDBUSIZRAPB-VHEBQXMUSA-N
MW382.54 g/mol
LogP5.91
Rot. Bonds19

About (E)-2-octadecanoylbut-2-enedioic acid

(E)-2-octadecanoylbut-2-enedioic acid (PubChem CID 87703911) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (E)-2-octadecanoylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-octadecanoylbut-2-enedioic acid
PubChem CID87703911
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(E)-2-octadecanoylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(22(26)27)18-21(24)25/h18H,2-17H2,1H3,(H,24,25)(H,26,27)/b19-18+
InChIKeyBSFDDBUSIZRAPB-VHEBQXMUSA-N
XLogP5.91
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-decylbut-2-enedioic acid
CID 18386424
2-oxoheptadecanoic acid
CID 5312901
2-oxotricosanoic acid
CID 5312932
(E)-3-heptylundec-2-enoic acid
CID 176810825
alumane;2-oxononadecanoic acid
CID 174495213
chromium;2-oxooctanoic acid
CID 174981458
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-2-(1-hydroxydec-1-enyl)but-2-enedioic acid
CID 175436031
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
3-pentyloct-2-enoic acid
CID 89457435
(E)-3-acetyltridec-2-enoic acid
CID 87707693

Frequently Asked Questions

What is the IUPAC name of (E)-2-octadecanoylbut-2-enedioic acid?
The IUPAC name of (E)-2-octadecanoylbut-2-enedioic acid (CID 87703911) is (E)-2-octadecanoylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-octadecanoylbut-2-enedioic acid?
The canonical SMILES for (E)-2-octadecanoylbut-2-enedioic acid is CCCCCCCCCCCCCCCCCC(=O)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-octadecanoylbut-2-enedioic acid?
The InChIKey is BSFDDBUSIZRAPB-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(22(26)27)18-21(24)25/h18H,2-17H2,1H3,(H,24,25)(H,26,27)/b19-18+.
What are the key properties of (E)-2-octadecanoylbut-2-enedioic acid?
(E)-2-octadecanoylbut-2-enedioic acid has a molecular weight of 382.54 g/mol, XLogP of 5.91, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-octadecanoylbut-2-enedioic acid is sourced from PubChem (CID 87703911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).