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

C16H21O7-3 — CID 168680081

IUPAC(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate
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)/p-3/b3-2+,10-9+
InChIKeyUVLMDUFYHADCCX-SCIPBJTFSA-K
MW325.34 g/mol
LogP-1.94
Rot. Bonds12

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

(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate (PubChem CID 168680081) has the molecular formula C16H21O7-3 and a molecular weight of 325.34 g/mol. Its IUPAC name is (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate
PubChem CID168680081
Molecular FormulaC16H21O7-3
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate
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)/p-3/b3-2+,10-9+
InChIKeyUVLMDUFYHADCCX-SCIPBJTFSA-K
XLogP-1.94
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tricarboxylate?
The IUPAC name of (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate (CID 168680081) is (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate.
What is the SMILES notation for (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate?
The canonical SMILES for (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate 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-tricarboxylate?
The InChIKey is UVLMDUFYHADCCX-SCIPBJTFSA-K. 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)/p-3/b3-2+,10-9+.
What are the key properties of (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate?
(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate has a molecular weight of 325.34 g/mol, XLogP of -1.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylate is sourced from PubChem (CID 168680081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).