[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate

C14H20O3 — CID 70426035

IUPAC[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC/C=C\CCC1C(=O)C=CC1(C)OC(C)=O
InChIInChI=1S/C14H20O3/c1-4-5-6-7-8-12-13(16)9-10-14(12,3)17-11(2)15/h5-6,9-10,12H,4,7-8H2,1-3H3/b6-5-
InChIKeyRIWZWXAAZCHXNW-WAYWQWQTSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds5

About [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate

[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 70426035) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID70426035
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC/C=C\CCC1C(=O)C=CC1(C)OC(C)=O
InChIInChI=1S/C14H20O3/c1-4-5-6-7-8-12-13(16)9-10-14(12,3)17-11(2)15/h5-6,9-10,12H,4,7-8H2,1-3H3/b6-5-
InChIKeyRIWZWXAAZCHXNW-WAYWQWQTSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate (CID 70426035) is [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate is CC/C=C\CCC1C(=O)C=CC1(C)OC(C)=O.
What is the InChIKey of [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is RIWZWXAAZCHXNW-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-7-8-12-13(16)9-10-14(12,3)17-11(2)15/h5-6,9-10,12H,4,7-8H2,1-3H3/b6-5-.
What are the key properties of [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate?
[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 70426035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).