[1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone

C22H26O — CID 142084746

IUPAC[1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone
SMILESCC1C=CC=CC(C2CCC(C)(C(=O)c3ccccc3)CC2)=C1
InChIInChI=1S/C22H26O/c1-17-8-6-7-11-20(16-17)18-12-14-22(2,15-13-18)21(23)19-9-4-3-5-10-19/h3-11,16-18H,12-15H2,1-2H3
InChIKeyYRCUKWMVANZHFI-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.75
Rot. Bonds3

About [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone

[1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone (PubChem CID 142084746) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone.

Molecular Properties

Compound Name[1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone
PubChem CID142084746
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name[1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone
SMILESCC1C=CC=CC(C2CCC(C)(C(=O)c3ccccc3)CC2)=C1
InChIInChI=1S/C22H26O/c1-17-8-6-7-11-20(16-17)18-12-14-22(2,15-13-18)21(23)19-9-4-3-5-10-19/h3-11,16-18H,12-15H2,1-2H3
InChIKeyYRCUKWMVANZHFI-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
(3-benzoyl-2,2,3-trimethylcyclopentyl)-phenylmethanone
CID 2750591
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015837
(1,4-diaminocyclohexyl)-phenylmethanone
CID 141353402
2-benzoyl-2-methylcyclohexane-1-carboxylic acid
CID 13054540
1-amino-4-(2-methylphenyl)cyclohexane-1-carboxylic acid
CID 82290126
[1-(aminomethyl)-4-methylcyclohexyl]-phenylmethanone
CID 116604093
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-phenylmethanone
CID 67286105

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone?
The IUPAC name of [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone (CID 142084746) is [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone.
What is the SMILES notation for [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone?
The canonical SMILES for [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone is CC1C=CC=CC(C2CCC(C)(C(=O)c3ccccc3)CC2)=C1.
What is the InChIKey of [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone?
The InChIKey is YRCUKWMVANZHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-17-8-6-7-11-20(16-17)18-12-14-22(2,15-13-18)21(23)19-9-4-3-5-10-19/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone?
[1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone has a molecular weight of 306.45 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(3-methylcyclohepta-1,4,6-trien-1-yl)cyclohexyl]-phenylmethanone is sourced from PubChem (CID 142084746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).