1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one

C14H20O — CID 146552983

IUPAC1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C14H20O/c1-5-11(2)13(15)12-7-6-9-14(3,4)10-8-12/h6-11H,5H2,1-4H3
InChIKeyJUEOVTHRILUBJB-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.68
Rot. Bonds3

About 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one

1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one (PubChem CID 146552983) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one
PubChem CID146552983
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C14H20O/c1-5-11(2)13(15)12-7-6-9-14(3,4)10-8-12/h6-11H,5H2,1-4H3
InChIKeyJUEOVTHRILUBJB-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide
CID 143099045
(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
CID 123541788
(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol
CID 71361977
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193
5-(acetamidomethyl)-5-methylcyclohepta-1,3,6-triene-1-carboxamide;2,2-dimethylpropane
CID 143740901
2-methylbutanoate
CID 91073357
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337
ethane;2,3,4,4-tetramethylpent-1-ene;(4S)-N,2,4-trimethyl-N-[[1-methyl-4-(3-methylbut-2-en-2-yl)cyclohepta-2,4,6-trien-1-yl]methyl]hexanamide
CID 177314803
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine
CID 123655848
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
magnesium bis(2-methylbutanoate)
CID 88739715

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one (CID 146552983) is 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one is CCC(C)C(=O)C1=CC=CC(C)(C)C=C1.
What is the InChIKey of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one?
The InChIKey is JUEOVTHRILUBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-5-11(2)13(15)12-7-6-9-14(3,4)10-8-12/h6-11H,5H2,1-4H3.
What are the key properties of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one?
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one is sourced from PubChem (CID 146552983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).