bis(3,3,4-trimethylcyclohexyl)methanone

C19H34O — CID 59950968

IUPACbis(3,3,4-trimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2CCC(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C19H34O/c1-13-7-9-15(11-18(13,3)4)17(20)16-10-8-14(2)19(5,6)12-16/h13-16H,7-12H2,1-6H3
InChIKeyZLNKOZUTARLCLC-UHFFFAOYSA-N
MW278.48 g/mol
LogP5.48
Rot. Bonds2

About bis(3,3,4-trimethylcyclohexyl)methanone

bis(3,3,4-trimethylcyclohexyl)methanone (PubChem CID 59950968) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is bis(3,3,4-trimethylcyclohexyl)methanone.

Molecular Properties

Compound Namebis(3,3,4-trimethylcyclohexyl)methanone
PubChem CID59950968
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Namebis(3,3,4-trimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2CCC(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C19H34O/c1-13-7-9-15(11-18(13,3)4)17(20)16-10-8-14(2)19(5,6)12-16/h13-16H,7-12H2,1-6H3
InChIKeyZLNKOZUTARLCLC-UHFFFAOYSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,3,3,4-tetramethylcyclohexane-1-carboxamide
CID 166762823
methyl formate;3,3,4-trimethylcyclohexan-1-ol
CID 177035056
(3,3-difluorocyclobutyl)-(4-methylcyclohexyl)methanone
CID 118883086
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
4-methoxy-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 118941567
1,1,2,7-tetramethylcyclooctane
CID 141451493
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
(9R)-6-methyl-1,4-dioxaspiro[4.5]decane-9-carboxylic acid
CID 130642210
2-hydroxybenzoic acid;3,3,4-trimethylcyclohexan-1-ol
CID 175178383
1,1,2,8-tetramethylcyclononane
CID 123968014
1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione
CID 165483919
1-[(1R,8S)-7,10,10-trimethyl-4-bicyclo[6.2.0]decanyl]ethanone
CID 121416110

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4-trimethylcyclohexyl)methanone?
The IUPAC name of bis(3,3,4-trimethylcyclohexyl)methanone (CID 59950968) is bis(3,3,4-trimethylcyclohexyl)methanone.
What is the SMILES notation for bis(3,3,4-trimethylcyclohexyl)methanone?
The canonical SMILES for bis(3,3,4-trimethylcyclohexyl)methanone is CC1CCC(C(=O)C2CCC(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of bis(3,3,4-trimethylcyclohexyl)methanone?
The InChIKey is ZLNKOZUTARLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-13-7-9-15(11-18(13,3)4)17(20)16-10-8-14(2)19(5,6)12-16/h13-16H,7-12H2,1-6H3.
What are the key properties of bis(3,3,4-trimethylcyclohexyl)methanone?
bis(3,3,4-trimethylcyclohexyl)methanone has a molecular weight of 278.48 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4-trimethylcyclohexyl)methanone is sourced from PubChem (CID 59950968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).