bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone

C21H30O — CID 175300526

IUPACbis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
SMILESCCC1(C)C(C)=CC=CC1C(=O)C1C=CC=C(C)C1(C)CC
InChIInChI=1S/C21H30O/c1-7-20(5)15(3)11-9-13-17(20)19(22)18-14-10-12-16(4)21(18,6)8-2/h9-14,17-18H,7-8H2,1-6H3
InChIKeyUKXMORPFWUYELQ-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.65
Rot. Bonds4

About bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone

bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 175300526) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID175300526
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Namebis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
SMILESCCC1(C)C(C)=CC=CC1C(=O)C1C=CC=C(C)C1(C)CC
InChIInChI=1S/C21H30O/c1-7-20(5)15(3)11-9-13-17(20)19(22)18-14-10-12-16(4)21(18,6)8-2/h9-14,17-18H,7-8H2,1-6H3
InChIKeyUKXMORPFWUYELQ-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone (CID 175300526) is bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone is CCC1(C)C(C)=CC=CC1C(=O)C1C=CC=C(C)C1(C)CC.
What is the InChIKey of bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is UKXMORPFWUYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-7-20(5)15(3)11-9-13-17(20)19(22)18-14-10-12-16(4)21(18,6)8-2/h9-14,17-18H,7-8H2,1-6H3.
What are the key properties of bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 298.47 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 175300526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).