2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

C13H16O — CID 139645674

IUPAC2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESCCc1c(C)c(C)c2c(=O)c2c1CC
InChIInChI=1S/C13H16O/c1-5-9-7(3)8(4)11-12(13(11)14)10(9)6-2/h5-6H2,1-4H3
InChIKeyDCRXDJDEJYDVAM-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.82
Rot. Bonds2

About 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (PubChem CID 139645674) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
PubChem CID139645674
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESCCc1c(C)c(C)c2c(=O)c2c1CC
InChIInChI=1S/C13H16O/c1-5-9-7(3)8(4)11-12(13(11)14)10(9)6-2/h5-6H2,1-4H3
InChIKeyDCRXDJDEJYDVAM-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one
CID 141075243
2,3,6,7-tetramethylanthracene-1,4,5,8,9,10-hexone
CID 59326459
4,5-diethyl-3,6-dimethylbenzene-1,2-diamine
CID 174838412
1-ethyl-2,3,5,6-tetramethyl-4-[(2,3,4,5,6-pentamethylphenyl)methyl]benzene
CID 20685020
2-ethyl-3,4,5,6-tetramethylbenzaldehyde
CID 71410306
1,2-diethyl-3,4-dimethylbenzene
CID 590292
1-ethyl-4-(fluoromethyl)-2,3,5,6-tetramethylbenzene;fluoromethane
CID 91195776
1-ethyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene
CID 59872066
2,3-diethyl-1,4-dimethylnaphthalene
CID 59270753
8-ethyl-3,6,7-trimethyl-2-phenyl-1H-indolizin-5-one
CID 22086858
5,6-dibutyl-4-ethyl-3-methyl-1H-pyridin-2-one
CID 175267375
5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene
CID 71210359

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The IUPAC name of 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (CID 139645674) is 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.
What is the SMILES notation for 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The canonical SMILES for 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is CCc1c(C)c(C)c2c(=O)c2c1CC.
What is the InChIKey of 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The InChIKey is DCRXDJDEJYDVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-5-9-7(3)8(4)11-12(13(11)14)10(9)6-2/h5-6H2,1-4H3.
What are the key properties of 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one has a molecular weight of 188.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4,5-dimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is sourced from PubChem (CID 139645674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).