2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid

C16H24O7 — CID 91114582

IUPAC2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid
SMILESCC(C)=CCCC(C)=CCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O7/c1-10(2)5-4-6-11(3)7-8-12(14(19)20)16(23,15(21)22)9-13(17)18/h5,7,12,23H,4,6,8-9H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyQAWFXXRXWQSPOY-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.06
Rot. Bonds10

About 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid

2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid (PubChem CID 91114582) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid
PubChem CID91114582
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid
SMILESCC(C)=CCCC(C)=CCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O7/c1-10(2)5-4-6-11(3)7-8-12(14(19)20)16(23,15(21)22)9-13(17)18/h5,7,12,23H,4,6,8-9H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyQAWFXXRXWQSPOY-UHFFFAOYSA-N
XLogP2.06
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid (CID 91114582) is 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid is CC(C)=CCCC(C)=CCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid?
The InChIKey is QAWFXXRXWQSPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-10(2)5-4-6-11(3)7-8-12(14(19)20)16(23,15(21)22)9-13(17)18/h5,7,12,23H,4,6,8-9H2,1-3H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid?
2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91114582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).