dec-3-ene-1,2,2-tricarboxylic acid

C13H20O6 — CID 166453882

IUPACdec-3-ene-1,2,2-tricarboxylic acid
SMILESCCCCCCC=CC(CC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C13H20O6/c1-2-3-4-5-6-7-8-13(11(16)17,12(18)19)9-10(14)15/h7-8H,2-6,9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCONXQRNODJYOTN-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.14
Rot. Bonds10

About dec-3-ene-1,2,2-tricarboxylic acid

dec-3-ene-1,2,2-tricarboxylic acid (PubChem CID 166453882) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dec-3-ene-1,2,2-tricarboxylic acid.

Molecular Properties

Compound Namedec-3-ene-1,2,2-tricarboxylic acid
PubChem CID166453882
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedec-3-ene-1,2,2-tricarboxylic acid
SMILESCCCCCCC=CC(CC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C13H20O6/c1-2-3-4-5-6-7-8-13(11(16)17,12(18)19)9-10(14)15/h7-8H,2-6,9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCONXQRNODJYOTN-UHFFFAOYSA-N
XLogP2.14
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.14
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-ethyl-2-methylnon-3-enoic acid
CID 87503322
acetic acid;(E)-tetradec-7-ene
CID 174697247
(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
CID 10621731
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242

Frequently Asked Questions

What is the IUPAC name of dec-3-ene-1,2,2-tricarboxylic acid?
The IUPAC name of dec-3-ene-1,2,2-tricarboxylic acid (CID 166453882) is dec-3-ene-1,2,2-tricarboxylic acid.
What is the SMILES notation for dec-3-ene-1,2,2-tricarboxylic acid?
The canonical SMILES for dec-3-ene-1,2,2-tricarboxylic acid is CCCCCCC=CC(CC(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of dec-3-ene-1,2,2-tricarboxylic acid?
The InChIKey is CONXQRNODJYOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-2-3-4-5-6-7-8-13(11(16)17,12(18)19)9-10(14)15/h7-8H,2-6,9H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of dec-3-ene-1,2,2-tricarboxylic acid?
dec-3-ene-1,2,2-tricarboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-3-ene-1,2,2-tricarboxylic acid is sourced from PubChem (CID 166453882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).