1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one

C18H34O — CID 90160805

IUPAC1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
SMILESCCCC(C)C(C)CCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C18H34O/c1-6-7-13(2)14(3)9-11-18(19)17-10-8-15(4)16(5)12-17/h13-17H,6-12H2,1-5H3
InChIKeySPMWPCDEAMOKMO-UHFFFAOYSA-N
MW266.47 g/mol
LogP5.48
Rot. Bonds7

About 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one

1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one (PubChem CID 90160805) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
PubChem CID90160805
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
SMILESCCCC(C)C(C)CCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C18H34O/c1-6-7-13(2)14(3)9-11-18(19)17-10-8-15(4)16(5)12-17/h13-17H,6-12H2,1-5H3
InChIKeySPMWPCDEAMOKMO-UHFFFAOYSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one
CID 116578415
4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
CID 116553232
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
CID 65129585
1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137650
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
2-cyclobutyl-1-(3,4-dimethylcyclohexyl)ethanone
CID 103167882
1-(3,4-dimethylcyclohexyl)-3-phenylpropan-1-one
CID 64739627
1-cyclopropyl-4-hydroxypentan-1-one
CID 15726184
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116581016

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one (CID 90160805) is 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one is CCCC(C)C(C)CCC(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one?
The InChIKey is SPMWPCDEAMOKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O/c1-6-7-13(2)14(3)9-11-18(19)17-10-8-15(4)16(5)12-17/h13-17H,6-12H2,1-5H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one?
1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one has a molecular weight of 266.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one is sourced from PubChem (CID 90160805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).