2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane

C64H114NO6- — CID 164981078

IUPAC2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane
SMILESC.C.C.CCCC1CCCC[C@H]1C(=O)Cc1c(C)cccc1C.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)[O-].CCCN1CCCC[C@H]1C(=O)Cc1c(C)cccc1C
InChIInChI=1S/C19H28O.C18H27NO.2C12H24O2.3CH4/c1-4-8-16-11-5-6-12-17(16)19(20)13-18-14(2)9-7-10-15(18)3;1-4-11-19-12-6-5-10-17(19)18(20)13-16-14(2)8-7-9-15(16)3;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h7,9-10,16-17H,4-6,8,11-13H2,1-3H3;7-9,17H,4-6,10-13H2,1-3H3;2*2-11H2,1H3,(H,13,14);3*1H4/p-1/t16?,17-;17-;;;;;/m10...../s1
InChIKeyFMMBTEQDLVHYGQ-KBXZYDHNSA-M
MW993.62 g/mol
LogP17.26
Rot. Bonds30

About 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane

2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane (PubChem CID 164981078) has the molecular formula C64H114NO6- and a molecular weight of 993.62 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane
PubChem CID164981078
Molecular FormulaC64H114NO6-
Molecular Weight993.62 g/mol
Exact Mass992.87
IUPAC Name2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane
SMILESC.C.C.CCCC1CCCC[C@H]1C(=O)Cc1c(C)cccc1C.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)[O-].CCCN1CCCC[C@H]1C(=O)Cc1c(C)cccc1C
InChIInChI=1S/C19H28O.C18H27NO.2C12H24O2.3CH4/c1-4-8-16-11-5-6-12-17(16)19(20)13-18-14(2)9-7-10-15(18)3;1-4-11-19-12-6-5-10-17(19)18(20)13-16-14(2)8-7-9-15(16)3;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h7,9-10,16-17H,4-6,8,11-13H2,1-3H3;7-9,17H,4-6,10-13H2,1-3H3;2*2-11H2,1H3,(H,13,14);3*1H4/p-1/t16?,17-;17-;;;;;/m10...../s1
InChIKeyFMMBTEQDLVHYGQ-KBXZYDHNSA-M
XLogP17.26
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.62
LogP ≤ 517.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid
CID 159336063
2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride
CID 157332911
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607930
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-butyl-N-[2-(fluoromethyl)-6-methylphenyl]piperidine-2-carboxamide
CID 122503909

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane?
The IUPAC name of 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane (CID 164981078) is 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane is C.C.C.CCCC1CCCC[C@H]1C(=O)Cc1c(C)cccc1C.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)[O-].CCCN1CCCC[C@H]1C(=O)Cc1c(C)cccc1C.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane?
The InChIKey is FMMBTEQDLVHYGQ-KBXZYDHNSA-M. The full InChI is InChI=1S/C19H28O.C18H27NO.2C12H24O2.3CH4/c1-4-8-16-11-5-6-12-17(16)19(20)13-18-14(2)9-7-10-15(18)3;1-4-11-19-12-6-5-10-17(19)18(20)13-16-14(2)8-7-9-15(16)3;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h7,9-10,16-17H,4-6,8,11-13H2,1-3H3;7-9,17H,4-6,10-13H2,1-3H3;2*2-11H2,1H3,(H,13,14);3*1H4/p-1/t16?,17-;17-;;;;;/m10...../s1.
What are the key properties of 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane?
2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane has a molecular weight of 993.62 g/mol, XLogP of 17.26, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1-[(1R)-2-propylcyclohexyl]ethanone;2-(2,6-dimethylphenyl)-1-[(2S)-1-propylpiperidin-2-yl]ethanone;dodecanoate;dodecanoic acid;methane is sourced from PubChem (CID 164981078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).