3-[(E)-hept-1-enyl]oxan-2-one

C12H20O2 — CID 135081003

IUPAC3-[(E)-hept-1-enyl]oxan-2-one
SMILESCCCCC/C=C/C1CCCOC1=O
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+
InChIKeyCMSKFLYFISXZPE-SOFGYWHQSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds5

About 3-[(E)-hept-1-enyl]oxan-2-one

3-[(E)-hept-1-enyl]oxan-2-one (PubChem CID 135081003) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[(E)-hept-1-enyl]oxan-2-one.

Molecular Properties

Compound Name3-[(E)-hept-1-enyl]oxan-2-one
PubChem CID135081003
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-[(E)-hept-1-enyl]oxan-2-one
SMILESCCCCC/C=C/C1CCCOC1=O
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+
InChIKeyCMSKFLYFISXZPE-SOFGYWHQSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
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

Citronellyl valerate
CID 61416
3-Cyclohexenylmethyl 3-cyclohexenecarboxylate
CID 17465
3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
Methyl cyclohex-2-ene-1-carboxylate
CID 11007985
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Ethyl 1-methylcyclohex-2-ene-1-carboxylate
CID 129762183
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
Undecenoic acid, 3-methylbutyl ester
CID 6437805
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Siglure
CID 164964

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hept-1-enyl]oxan-2-one?
The IUPAC name of 3-[(E)-hept-1-enyl]oxan-2-one (CID 135081003) is 3-[(E)-hept-1-enyl]oxan-2-one.
What is the SMILES notation for 3-[(E)-hept-1-enyl]oxan-2-one?
The canonical SMILES for 3-[(E)-hept-1-enyl]oxan-2-one is CCCCC/C=C/C1CCCOC1=O.
What is the InChIKey of 3-[(E)-hept-1-enyl]oxan-2-one?
The InChIKey is CMSKFLYFISXZPE-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+.
What are the key properties of 3-[(E)-hept-1-enyl]oxan-2-one?
3-[(E)-hept-1-enyl]oxan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hept-1-enyl]oxan-2-one is sourced from PubChem (CID 135081003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).