2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid

C12H18O3 — CID 66752534

IUPAC2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid
SMILESC/C=C\CC1C(CC(=O)O)CC(=O)C1C
InChIInChI=1S/C12H18O3/c1-3-4-5-10-8(2)11(13)6-9(10)7-12(14)15/h3-4,8-10H,5-7H2,1-2H3,(H,14,15)/b4-3-
InChIKeyDAYCAYFYJOURHY-ARJAWSKDSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid

2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid (PubChem CID 66752534) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid
PubChem CID66752534
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid
SMILESC/C=C\CC1C(CC(=O)O)CC(=O)C1C
InChIInChI=1S/C12H18O3/c1-3-4-5-10-8(2)11(13)6-9(10)7-12(14)15/h3-4,8-10H,5-7H2,1-2H3,(H,14,15)/b4-3-
InChIKeyDAYCAYFYJOURHY-ARJAWSKDSA-N
XLogP2.27
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 ≤ 52.27
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-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid (CID 66752534) is 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid is C/C=C\CC1C(CC(=O)O)CC(=O)C1C.
What is the InChIKey of 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid?
The InChIKey is DAYCAYFYJOURHY-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-5-10-8(2)11(13)6-9(10)7-12(14)15/h3-4,8-10H,5-7H2,1-2H3,(H,14,15)/b4-3-.
What are the key properties of 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid?
2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid has a molecular weight of 210.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid is sourced from PubChem (CID 66752534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).