2-cyclohex-2-en-1-ylpropanedioic acid

C9H12O4 — CID 12510753

IUPAC2-cyclohex-2-en-1-ylpropanedioic acid
SMILESO=C(O)C(C(=O)O)C1C=CCCC1
InChIInChI=1S/C9H12O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2,(H,10,11)(H,12,13)
InChIKeyLBRUHJWMRSLADF-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.13
Rot. Bonds3

About 2-cyclohex-2-en-1-ylpropanedioic acid

2-cyclohex-2-en-1-ylpropanedioic acid (PubChem CID 12510753) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylpropanedioic acid.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylpropanedioic acid
PubChem CID12510753
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-cyclohex-2-en-1-ylpropanedioic acid
SMILESO=C(O)C(C(=O)O)C1C=CCCC1
InChIInChI=1S/C9H12O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2,(H,10,11)(H,12,13)
InChIKeyLBRUHJWMRSLADF-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-cyclohex-2-en-1-ylacetic acid
CID 154609477
4-cyclohex-2-en-1-yl-2-methylpentanoic acid
CID 22395768
3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
CID 88758449
(1S,2S)-1,2-bis[(1R)-cyclohex-2-en-1-yl]ethane-1,2-diol
CID 10900215
2-cyclohex-2-en-1-ylpentanoic acid
CID 12609529
[(1R)-cyclohex-2-en-1-yl]methanediol;ethane
CID 143031665
alumane;cyclohex-2-ene-1-carboxylic acid
CID 173230504
(E)-4-cyclohex-2-en-1-yl-2-methylpent-2-enoic acid
CID 15359728
methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554
(2R)-2-[(1S)-cyclopent-2-en-1-yl]propanoic acid
CID 55301012
(2S)-2-cyclopent-2-en-1-yl-2-hydroxyacetic acid
CID 70607167
(S)-[(1S)-cyclohex-2-en-1-yl]-phenylmethanol
CID 7057143

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylpropanedioic acid?
The IUPAC name of 2-cyclohex-2-en-1-ylpropanedioic acid (CID 12510753) is 2-cyclohex-2-en-1-ylpropanedioic acid.
What is the SMILES notation for 2-cyclohex-2-en-1-ylpropanedioic acid?
The canonical SMILES for 2-cyclohex-2-en-1-ylpropanedioic acid is O=C(O)C(C(=O)O)C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylpropanedioic acid?
The InChIKey is LBRUHJWMRSLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2,(H,10,11)(H,12,13).
What are the key properties of 2-cyclohex-2-en-1-ylpropanedioic acid?
2-cyclohex-2-en-1-ylpropanedioic acid has a molecular weight of 184.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylpropanedioic acid is sourced from PubChem (CID 12510753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).