2-octadecylidenebutanedioic acid

C22H40O4 — CID 141239026

IUPAC2-octadecylidenebutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h18H,2-17,19H2,1H3,(H,23,24)(H,25,26)
InChIKeySKIRMDVZHWJGEH-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.73
Rot. Bonds19

About 2-octadecylidenebutanedioic acid

2-octadecylidenebutanedioic acid (PubChem CID 141239026) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-octadecylidenebutanedioic acid.

Molecular Properties

Compound Name2-octadecylidenebutanedioic acid
PubChem CID141239026
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name2-octadecylidenebutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h18H,2-17,19H2,1H3,(H,23,24)(H,25,26)
InChIKeySKIRMDVZHWJGEH-UHFFFAOYSA-N
XLogP6.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.73
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-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
2-nonadecylidenepropanedioic acid
CID 19832661
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methoxypentadec-2-enoic acid
CID 87404776
(E)-2-(2-methoxyethyl)dec-2-enoic acid
CID 174791406
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
2-hexylidenepropanedioic acid
CID 21274064
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-(aminooxymethyl)oct-2-enoic acid
CID 150263469

Frequently Asked Questions

What is the IUPAC name of 2-octadecylidenebutanedioic acid?
The IUPAC name of 2-octadecylidenebutanedioic acid (CID 141239026) is 2-octadecylidenebutanedioic acid.
What is the SMILES notation for 2-octadecylidenebutanedioic acid?
The canonical SMILES for 2-octadecylidenebutanedioic acid is CCCCCCCCCCCCCCCCCC=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-octadecylidenebutanedioic acid?
The InChIKey is SKIRMDVZHWJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h18H,2-17,19H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-octadecylidenebutanedioic acid?
2-octadecylidenebutanedioic acid has a molecular weight of 368.56 g/mol, XLogP of 6.73, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylidenebutanedioic acid is sourced from PubChem (CID 141239026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).