2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid

C12H18O3 — CID 20549594

IUPAC2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1(C)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-3-6-9(11(14)15)12(2)8-5-4-7-10(12)13/h3,9H,1,4-8H2,2H3,(H,14,15)
InChIKeyZKIRDSSIYGKFSF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds4

About 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid

2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid (PubChem CID 20549594) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid
PubChem CID20549594
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1(C)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-3-6-9(11(14)15)12(2)8-5-4-7-10(12)13/h3,9H,1,4-8H2,2H3,(H,14,15)
InChIKeyZKIRDSSIYGKFSF-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid?
The IUPAC name of 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid (CID 20549594) is 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid.
What is the SMILES notation for 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid?
The canonical SMILES for 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid is C=CCC(C(=O)O)C1(C)CCCCC1=O.
What is the InChIKey of 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid?
The InChIKey is ZKIRDSSIYGKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-6-9(11(14)15)12(2)8-5-4-7-10(12)13/h3,9H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid?
2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-oxocyclohexyl)pent-4-enoic acid is sourced from PubChem (CID 20549594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).