[(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate

C12H18O3 — CID 101415750

IUPAC[(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate
SMILESCC(=O)O/C=C(\C)C1CCC(C)C1C=O
InChIInChI=1S/C12H18O3/c1-8-4-5-11(12(8)6-13)9(2)7-15-10(3)14/h6-8,11-12H,4-5H2,1-3H3/b9-7+
InChIKeyUEUJPLMGCWARDU-VQHVLOKHSA-N
MW210.27 g/mol
LogP2.31
Rot. Bonds3

About [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate

[(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate (PubChem CID 101415750) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate
PubChem CID101415750
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate
SMILESCC(=O)O/C=C(\C)C1CCC(C)C1C=O
InChIInChI=1S/C12H18O3/c1-8-4-5-11(12(8)6-13)9(2)7-15-10(3)14/h6-8,11-12H,4-5H2,1-3H3/b9-7+
InChIKeyUEUJPLMGCWARDU-VQHVLOKHSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate?
The IUPAC name of [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate (CID 101415750) is [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate.
What is the SMILES notation for [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate?
The canonical SMILES for [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate is CC(=O)O/C=C(\C)C1CCC(C)C1C=O.
What is the InChIKey of [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate?
The InChIKey is UEUJPLMGCWARDU-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-4-5-11(12(8)6-13)9(2)7-15-10(3)14/h6-8,11-12H,4-5H2,1-3H3/b9-7+.
What are the key properties of [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate?
[(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-formyl-3-methylcyclopentyl)prop-1-enyl] acetate is sourced from PubChem (CID 101415750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).