2-prop-2-enyloxepan-3-one

C9H14O2 — CID 130030902

IUPAC2-prop-2-enyloxepan-3-one
SMILESC=CCC1OCCCCC1=O
InChIInChI=1S/C9H14O2/c1-2-5-9-8(10)6-3-4-7-11-9/h2,9H,1,3-7H2
InChIKeyKMXYYGCRFMGBMA-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds2

About 2-prop-2-enyloxepan-3-one

2-prop-2-enyloxepan-3-one (PubChem CID 130030902) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-prop-2-enyloxepan-3-one.

Molecular Properties

Compound Name2-prop-2-enyloxepan-3-one
PubChem CID130030902
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-prop-2-enyloxepan-3-one
SMILESC=CCC1OCCCCC1=O
InChIInChI=1S/C9H14O2/c1-2-5-9-8(10)6-3-4-7-11-9/h2,9H,1,3-7H2
InChIKeyKMXYYGCRFMGBMA-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Oxolan-2-yl)pent-4-en-1-one
CID 12704401
(2S,6S)-6-methyl-2-prop-2-enyloxan-3-one
CID 101762666
(2R,6S)-6-methyl-2-prop-2-enyloxan-3-one
CID 101762669
2-Prop-2-enyloxocan-3-one
CID 130030905
1-(Oxolan-2-yl)but-3-en-1-one
CID 65330954
1-[(2S)-tetrahydrofuran-2-yl]but-3-en-1-one
CID 90238443
(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one
CID 10243300
(2R,6R)-6-methyl-2-prop-2-enyloxan-3-one
CID 11126475
1-(Oxolan-2-yl)hex-5-en-1-one
CID 65331358
(2S,6R)-6-Methyl-2-(prop-2-en-1-yl)oxan-3-one
CID 71412676
6-Methyl-2-prop-2-enyloxan-3-one
CID 78067407
1-(Oxolan-2-yl)oct-7-en-1-one
CID 107008259

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyloxepan-3-one?
The IUPAC name of 2-prop-2-enyloxepan-3-one (CID 130030902) is 2-prop-2-enyloxepan-3-one.
What is the SMILES notation for 2-prop-2-enyloxepan-3-one?
The canonical SMILES for 2-prop-2-enyloxepan-3-one is C=CCC1OCCCCC1=O.
What is the InChIKey of 2-prop-2-enyloxepan-3-one?
The InChIKey is KMXYYGCRFMGBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-5-9-8(10)6-3-4-7-11-9/h2,9H,1,3-7H2.
What are the key properties of 2-prop-2-enyloxepan-3-one?
2-prop-2-enyloxepan-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyloxepan-3-one is sourced from PubChem (CID 130030902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).