2-cyclohexyl-3-prop-2-enoylbutanedioic acid

C13H18O5 — CID 67439217

IUPAC2-cyclohexyl-3-prop-2-enoylbutanedioic acid
SMILESC=CC(=O)C(C(=O)O)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H18O5/c1-2-9(14)11(13(17)18)10(12(15)16)8-6-4-3-5-7-8/h2,8,10-11H,1,3-7H2,(H,15,16)(H,17,18)
InChIKeyOPMMFBNTCSOIDV-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.72
Rot. Bonds6

About 2-cyclohexyl-3-prop-2-enoylbutanedioic acid

2-cyclohexyl-3-prop-2-enoylbutanedioic acid (PubChem CID 67439217) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-cyclohexyl-3-prop-2-enoylbutanedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-prop-2-enoylbutanedioic acid
PubChem CID67439217
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-cyclohexyl-3-prop-2-enoylbutanedioic acid
SMILESC=CC(=O)C(C(=O)O)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H18O5/c1-2-9(14)11(13(17)18)10(12(15)16)8-6-4-3-5-7-8/h2,8,10-11H,1,3-7H2,(H,15,16)(H,17,18)
InChIKeyOPMMFBNTCSOIDV-UHFFFAOYSA-N
XLogP1.72
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-prop-2-enoylbutanedioic acid?
The IUPAC name of 2-cyclohexyl-3-prop-2-enoylbutanedioic acid (CID 67439217) is 2-cyclohexyl-3-prop-2-enoylbutanedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-prop-2-enoylbutanedioic acid?
The canonical SMILES for 2-cyclohexyl-3-prop-2-enoylbutanedioic acid is C=CC(=O)C(C(=O)O)C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-prop-2-enoylbutanedioic acid?
The InChIKey is OPMMFBNTCSOIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-2-9(14)11(13(17)18)10(12(15)16)8-6-4-3-5-7-8/h2,8,10-11H,1,3-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-cyclohexyl-3-prop-2-enoylbutanedioic acid?
2-cyclohexyl-3-prop-2-enoylbutanedioic acid has a molecular weight of 254.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-prop-2-enoylbutanedioic acid is sourced from PubChem (CID 67439217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).