2-[(E)-nonadec-2-enyl]propanedioic acid

C22H40O4 — CID 156873698

IUPAC2-[(E)-nonadec-2-enyl]propanedioic acid
SMILESCCCCCCCCCCCCCCCC/C=C/CC(C(=O)O)C(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(25)26/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26)/b18-17+
InChIKeyGMHRMMMYMNWWGG-ISLYRVAYSA-N
MW368.56 g/mol
LogP6.59
Rot. Bonds19

About 2-[(E)-nonadec-2-enyl]propanedioic acid

2-[(E)-nonadec-2-enyl]propanedioic acid (PubChem CID 156873698) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-[(E)-nonadec-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-nonadec-2-enyl]propanedioic acid
PubChem CID156873698
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name2-[(E)-nonadec-2-enyl]propanedioic acid
SMILESCCCCCCCCCCCCCCCC/C=C/CC(C(=O)O)C(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(25)26/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26)/b18-17+
InChIKeyGMHRMMMYMNWWGG-ISLYRVAYSA-N
XLogP6.59
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 ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(Z)-2-hydroxydodec-4-enoic acid
CID 134931228
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
carbonic acid;(Z)-octadec-9-ene
CID 87599003
acetic acid;(E)-tetradec-7-ene
CID 174697247
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-nonadec-2-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-nonadec-2-enyl]propanedioic acid (CID 156873698) is 2-[(E)-nonadec-2-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-nonadec-2-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-nonadec-2-enyl]propanedioic acid is CCCCCCCCCCCCCCCC/C=C/CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-nonadec-2-enyl]propanedioic acid?
The InChIKey is GMHRMMMYMNWWGG-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(25)26/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26)/b18-17+.
What are the key properties of 2-[(E)-nonadec-2-enyl]propanedioic acid?
2-[(E)-nonadec-2-enyl]propanedioic acid has a molecular weight of 368.56 g/mol, XLogP of 6.59, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-nonadec-2-enyl]propanedioic acid is sourced from PubChem (CID 156873698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).