2-propan-2-yl-2,3-dihydrooxepin-6-one

C9H14O2 — CID 45095926

IUPAC2-propan-2-yl-2,3-dihydrooxepin-6-one
SMILESCC(C)C1CC=CC(=O)CO1
InChIInChI=1S/C9H14O2/c1-7(2)9-5-3-4-8(10)6-11-9/h3-4,7,9H,5-6H2,1-2H3
InChIKeyUQMBEKIMMPMVQE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds1

About 2-propan-2-yl-2,3-dihydrooxepin-6-one

2-propan-2-yl-2,3-dihydrooxepin-6-one (PubChem CID 45095926) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-propan-2-yl-2,3-dihydrooxepin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-2,3-dihydrooxepin-6-one
PubChem CID45095926
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-propan-2-yl-2,3-dihydrooxepin-6-one
SMILESCC(C)C1CC=CC(=O)CO1
InChIInChI=1S/C9H14O2/c1-7(2)9-5-3-4-8(10)6-11-9/h3-4,7,9H,5-6H2,1-2H3
InChIKeyUQMBEKIMMPMVQE-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 163195494
(E)-1-(4-ethyl-2,3,4,5-tetrahydrooxepin-7-yl)but-2-en-1-one
CID 11480990
2-Methoxy-6-methyloct-4-en-3-one
CID 123447764
1-Ethoxyoct-3-en-2-one
CID 139990052
6-propan-2-yl-2H-pyran-5-one
CID 149158933
(E)-2-ethoxyhex-4-en-3-one
CID 153790123
5,9-Dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 162980393
(E,6R,7R)-7-methoxy-6-methylnon-4-en-3-one
CID 164821962
(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 10106162
propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate
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(5Z)-2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one
CID 45096380
2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one
CID 75089474

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2,3-dihydrooxepin-6-one?
The IUPAC name of 2-propan-2-yl-2,3-dihydrooxepin-6-one (CID 45095926) is 2-propan-2-yl-2,3-dihydrooxepin-6-one.
What is the SMILES notation for 2-propan-2-yl-2,3-dihydrooxepin-6-one?
The canonical SMILES for 2-propan-2-yl-2,3-dihydrooxepin-6-one is CC(C)C1CC=CC(=O)CO1.
What is the InChIKey of 2-propan-2-yl-2,3-dihydrooxepin-6-one?
The InChIKey is UQMBEKIMMPMVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)9-5-3-4-8(10)6-11-9/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-2,3-dihydrooxepin-6-one?
2-propan-2-yl-2,3-dihydrooxepin-6-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2,3-dihydrooxepin-6-one is sourced from PubChem (CID 45095926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).