cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H18O7 — CID 158776946

IUPACcyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC1=CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H10/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-4-6-5-3-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,3-6H2
InChIKeyIQOVYSQMWKKQTJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.87
Rot. Bonds5

About cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid

cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 158776946) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID158776946
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Namecyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC1=CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H10/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-4-6-5-3-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,3-6H2
InChIKeyIQOVYSQMWKKQTJ-UHFFFAOYSA-N
XLogP0.87
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E,11E)-2-hydroxytrideca-4,11-dien-1,2,3-tricarboxylate
CID 168680081
(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
CID 168680082
2-Hydroxy-3-prop-2-enylhex-5-ene-1,2,3-tricarboxylic acid
CID 54442775
Hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87174997
(Z)-hex-3-en-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90003460
2-(3,7-Dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid
CID 90707419
2-Hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid
CID 91114582
3,7-Dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 130303359
2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 134361695
5-Hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid
CID 140988601
2-Hydroxypentadec-4-ene-1,2,3-tricarboxylic acid
CID 141245689
2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 146502814

Frequently Asked Questions

What is the IUPAC name of cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 158776946) is cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid is C1=CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IQOVYSQMWKKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H10/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-4-6-5-3-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,3-6H2.
What are the key properties of cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid?
cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 158776946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).