8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one

C14H20O3 — CID 539293

IUPAC8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one
SMILESCC(=O)C=C=CC(C)(C)CCC1(C(C)=O)CO1
InChIInChI=1S/C14H20O3/c1-11(15)6-5-7-13(3,4)8-9-14(10-17-14)12(2)16/h6-7H,8-10H2,1-4H3
InChIKeyDRHHSDDTJLGCAW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds6

About 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one

8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one (PubChem CID 539293) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one.

Molecular Properties

Compound Name8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one
PubChem CID539293
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one
SMILESCC(=O)C=C=CC(C)(C)CCC1(C(C)=O)CO1
InChIInChI=1S/C14H20O3/c1-11(15)6-5-7-13(3,4)8-9-14(10-17-14)12(2)16/h6-7H,8-10H2,1-4H3
InChIKeyDRHHSDDTJLGCAW-UHFFFAOYSA-N
XLogP2.45
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
1-(3-But-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
1-(3-But-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one
CID 15359266
(2R)-2-ethenyl-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 89529597
1-[(3S)-3-but-3-enyl-3-methyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 101708273
1-[(3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 101708274

Frequently Asked Questions

What is the IUPAC name of 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one?
The IUPAC name of 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one (CID 539293) is 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one.
What is the SMILES notation for 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one?
The canonical SMILES for 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one is CC(=O)C=C=CC(C)(C)CCC1(C(C)=O)CO1.
What is the InChIKey of 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one?
The InChIKey is DRHHSDDTJLGCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(15)6-5-7-13(3,4)8-9-14(10-17-14)12(2)16/h6-7H,8-10H2,1-4H3.
What are the key properties of 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one?
8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one is sourced from PubChem (CID 539293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).