(6R)-6-[(E)-hept-1-enyl]oxan-2-one

C12H20O2 — CID 134892712

IUPAC(6R)-6-[(E)-hept-1-enyl]oxan-2-one
SMILESCCCCC/C=C/[C@H]1CCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+/t11-/m0/s1
InChIKeyABJBFWLUUUJPFK-IOCXFXADSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds5

About (6R)-6-[(E)-hept-1-enyl]oxan-2-one

(6R)-6-[(E)-hept-1-enyl]oxan-2-one (PubChem CID 134892712) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (6R)-6-[(E)-hept-1-enyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(E)-hept-1-enyl]oxan-2-one
PubChem CID134892712
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(6R)-6-[(E)-hept-1-enyl]oxan-2-one
SMILESCCCCC/C=C/[C@H]1CCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+/t11-/m0/s1
InChIKeyABJBFWLUUUJPFK-IOCXFXADSA-N
XLogP3.22
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 ≤ 53.22
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

2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Jasmine lactone
CID 5352626
2H-Pyran-2-one, tetrahydro-6-(2-penten-1-yl)-
CID 6438070
5-Hydroxy-8-undecenoic acid delta-lactone, (8Z)-
CID 20846226
Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one
CID 118178
8-Decen-5-olide
CID 6438319
5-Hydroxyeicosatetraenoic acid lactone
CID 6439592
Hex-2-enyl hexanoate
CID 92572
6-(4-Hepten-1-yl)tetrahydro-2H-pyran-2-one
CID 78122470
9-Tetradecen-5-olide
CID 121237820
1-Ethylhexyl propylphosphonofluoridoate
CID 6436647

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E)-hept-1-enyl]oxan-2-one?
The IUPAC name of (6R)-6-[(E)-hept-1-enyl]oxan-2-one (CID 134892712) is (6R)-6-[(E)-hept-1-enyl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(E)-hept-1-enyl]oxan-2-one?
The canonical SMILES for (6R)-6-[(E)-hept-1-enyl]oxan-2-one is CCCCC/C=C/[C@H]1CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(E)-hept-1-enyl]oxan-2-one?
The InChIKey is ABJBFWLUUUJPFK-IOCXFXADSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+/t11-/m0/s1.
What are the key properties of (6R)-6-[(E)-hept-1-enyl]oxan-2-one?
(6R)-6-[(E)-hept-1-enyl]oxan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E)-hept-1-enyl]oxan-2-one is sourced from PubChem (CID 134892712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).