2-hex-3-enoxy-3-methylcyclopent-2-en-1-one

C12H18O2 — CID 3019989

IUPAC2-hex-3-enoxy-3-methylcyclopent-2-en-1-one
SMILESCCC=CCCOC1=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
InChIKeyKJWUAEBWOUQMNW-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds5

About 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one

2-hex-3-enoxy-3-methylcyclopent-2-en-1-one (PubChem CID 3019989) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-hex-3-enoxy-3-methylcyclopent-2-en-1-one
PubChem CID3019989
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-hex-3-enoxy-3-methylcyclopent-2-en-1-one
SMILESCCC=CCCOC1=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
InChIKeyKJWUAEBWOUQMNW-UHFFFAOYSA-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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Related Compounds

butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
CID 67784181
(E)-1-methoxyhex-3-ene
CID 5364208
1-fluoro-3-hex-3-enoxybenzene
CID 91033540
(3Z,7Z,11Z)-tetradeca-3,7,11-triene
CID 123167975
(7Z)-deca-3,7-diene
CID 173009236
2-[(Z)-hex-3-enoxy]-2H-furan-5-one
CID 67572786
3-hex-3-enoxy-4,5-dihydroxychromen-2-one
CID 54735998
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
CID 54362657
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514
3-hydroxy-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
CID 131241230
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922

Frequently Asked Questions

What is the IUPAC name of 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one (CID 3019989) is 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one is CCC=CCCOC1=C(C)CCC1=O.
What is the InChIKey of 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one?
The InChIKey is KJWUAEBWOUQMNW-UHFFFAOYSA-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.
What are the key properties of 2-hex-3-enoxy-3-methylcyclopent-2-en-1-one?
2-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-hex-3-enoxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 3019989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).