2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one

C8H12O2 — CID 144788802

IUPAC2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one
SMILESCC1CC(C)C(=O)C=CO1
InChIInChI=1S/C8H12O2/c1-6-5-7(2)10-4-3-8(6)9/h3-4,6-7H,5H2,1-2H3
InChIKeyIBXGAVBOBADPRF-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.51
Rot. Bonds

About 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one

2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one (PubChem CID 144788802) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one.

Molecular Properties

Compound Name2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one
PubChem CID144788802
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one
SMILESCC1CC(C)C(=O)C=CO1
InChIInChI=1S/C8H12O2/c1-6-5-7(2)10-4-3-8(6)9/h3-4,6-7H,5H2,1-2H3
InChIKeyIBXGAVBOBADPRF-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Propan-2-yl)-2,3-dihydro-4H-pyran-4-one
CID 12789094
(2S)-2,3-Dihydro-2-(1-methylethyl)-4H-pyran-4-one
CID 60152999
2-methyl-3,4-dihydro-2H-oxepin-5-one
CID 117864914
7-Ethenoxy-4-methylhept-1-en-3-one
CID 152396656
(2R,3R)-2-ethyl-3-methyl-2,3-dihydropyran-4-one
CID 157690897
6-(2-Methyl-4-oxohex-5-enoxy)hept-1-en-3-one
CID 167004882
1-Methoxy-4-methylhept-1-en-3-one
CID 175419701
3-Ethyl-2-propan-2-yl-2,3-dihydropyran-4-one
CID 12789097
6-Methoxy-4-methylhex-1-en-3-one
CID 103453681
6-Methoxy-5-methylhex-1-en-3-one
CID 105110970
2-(1-methoxyethyl)-2-methyl-3H-pyran-4-one
CID 116161676
(2R,3S)-3-Ethyl-2-(propan-2-yl)-2,3-dihydro-4H-pyran-4-one
CID 130930877

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one?
The IUPAC name of 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one (CID 144788802) is 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one.
What is the SMILES notation for 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one?
The canonical SMILES for 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one is CC1CC(C)C(=O)C=CO1.
What is the InChIKey of 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one?
The InChIKey is IBXGAVBOBADPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-5-7(2)10-4-3-8(6)9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one?
2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one has a molecular weight of 140.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3,4-dihydro-2H-oxepin-5-one is sourced from PubChem (CID 144788802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).