(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid

C16H24O7 — CID 168680082

IUPAC(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
SMILESC/C=C/CCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h2-3,9-10,12,23H,4-8,11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b3-2+,10-9+
InChIKeyUVLMDUFYHADCCX-SCIPBJTFSA-N
MW328.36 g/mol
LogP2.06
Rot. Bonds12

About (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid

(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid (PubChem CID 168680082) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
PubChem CID168680082
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
SMILESC/C=C/CCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h2-3,9-10,12,23H,4-8,11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b3-2+,10-9+
InChIKeyUVLMDUFYHADCCX-SCIPBJTFSA-N
XLogP2.06
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid?
The IUPAC name of (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid (CID 168680082) is (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid.
What is the SMILES notation for (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid?
The canonical SMILES for (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid is C/C=C/CCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid?
The InChIKey is UVLMDUFYHADCCX-SCIPBJTFSA-N. The full InChI is InChI=1S/C16H24O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h2-3,9-10,12,23H,4-8,11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b3-2+,10-9+.
What are the key properties of (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid?
(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.06, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 168680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).