2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one

C12H18O2 — CID 20836221

IUPAC2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one
SMILESCC/C=C\CCOC1=C(C)CCC1=O
InChIInChI=1S/C12H18O2/c1-3-4-5-6-9-14-12-10(2)7-8-11(12)13/h4-5H,3,6-9H2,1-2H3/b5-4-
InChIKeyKJWUAEBWOUQMNW-PLNGDYQASA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds5

About 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one

2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one (PubChem CID 20836221) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one
PubChem CID20836221
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one
SMILESCC/C=C\CCOC1=C(C)CCC1=O
InChIInChI=1S/C12H18O2/c1-3-4-5-6-9-14-12-10(2)7-8-11(12)13/h4-5H,3,6-9H2,1-2H3/b5-4-
InChIKeyKJWUAEBWOUQMNW-PLNGDYQASA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one (CID 20836221) is 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one is CC/C=C\CCOC1=C(C)CCC1=O.
What is the InChIKey of 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one?
The InChIKey is KJWUAEBWOUQMNW-PLNGDYQASA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-9-14-12-10(2)7-8-11(12)13/h4-5H,3,6-9H2,1-2H3/b5-4-.
What are the key properties of 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one?
2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hex-3-enoxy]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 20836221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).