(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid

C22H38O7 — CID 10621731

IUPAC(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h15-16,18,29H,2-14,17H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b16-15+
InChIKeyBJTOWHGVJFNCMB-FOCLMDBBSA-N
MW414.54 g/mol
LogP4.62
Rot. Bonds19

About (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid

(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid (PubChem CID 10621731) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
PubChem CID10621731
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h15-16,18,29H,2-14,17H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b16-15+
InChIKeyBJTOWHGVJFNCMB-FOCLMDBBSA-N
XLogP4.62
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 162317914
CID 162317914
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320789
2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 44593985
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid?
The IUPAC name of (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid (CID 10621731) is (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid?
The InChIKey is BJTOWHGVJFNCMB-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h15-16,18,29H,2-14,17H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b16-15+.
What are the key properties of (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid?
(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid has a molecular weight of 414.54 g/mol, XLogP of 4.62, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10621731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).