(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid

C31H53NO3 — CID 159336063

IUPAC(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid
SMILESCCCCC1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H29NO.C12H24O2/c1-4-5-11-16-12-6-7-13-17(16)19(21)20-18-14(2)9-8-10-15(18)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-10,16-17H,4-7,11-13H2,1-3H3,(H,20,21);2-11H2,1H3,(H,13,14)/t16?,17-;/m1./s1
InChIKeyLFNWTKVVRFPUSN-KOUJAAPTSA-N
MW487.77 g/mol
LogP9.23
Rot. Bonds15

About (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid

(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid (PubChem CID 159336063) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid.

Molecular Properties

Compound Name(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid
PubChem CID159336063
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Name(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid
SMILESCCCCC1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H29NO.C12H24O2/c1-4-5-11-16-12-6-7-13-17(16)19(21)20-18-14(2)9-8-10-15(18)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-10,16-17H,4-7,11-13H2,1-3H3,(H,20,21);2-11H2,1H3,(H,13,14)/t16?,17-;/m1./s1
InChIKeyLFNWTKVVRFPUSN-KOUJAAPTSA-N
XLogP9.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(hydroxymethyl)cyclohexane-1-carboxamide
CID 82121754
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(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
1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate
CID 121483382
cobalt;octanoic acid;1,2-xylene
CID 175075701
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
N-(2-ethyl-6-methylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110015386
1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
CID 24848321
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 5061547

Frequently Asked Questions

What is the IUPAC name of (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid?
The IUPAC name of (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid (CID 159336063) is (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid.
What is the SMILES notation for (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid?
The canonical SMILES for (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid is CCCCC1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.CCCCCCCCCCCC(=O)O.
What is the InChIKey of (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid?
The InChIKey is LFNWTKVVRFPUSN-KOUJAAPTSA-N. The full InChI is InChI=1S/C19H29NO.C12H24O2/c1-4-5-11-16-12-6-7-13-17(16)19(21)20-18-14(2)9-8-10-15(18)3;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-10,16-17H,4-7,11-13H2,1-3H3,(H,20,21);2-11H2,1H3,(H,13,14)/t16?,17-;/m1./s1.
What are the key properties of (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid?
(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid has a molecular weight of 487.77 g/mol, XLogP of 9.23, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid is sourced from PubChem (CID 159336063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).