N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide

C22H41NO2 — CID 174409714

IUPACN-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1(C)CCC(CO)=CC1C
InChIInChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-12-13-16-23-21(25)22(3)15-14-20(18-24)17-19(22)2/h17,19,24H,4-16,18H2,1-3H3,(H,23,25)
InChIKeyHHIBZVKJISPVIJ-UHFFFAOYSA-N
MW351.58 g/mol
LogP5.38
Rot. Bonds13

About N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide

N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide (PubChem CID 174409714) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide
PubChem CID174409714
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC NameN-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1(C)CCC(CO)=CC1C
InChIInChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-12-13-16-23-21(25)22(3)15-14-20(18-24)17-19(22)2/h17,19,24H,4-16,18H2,1-3H3,(H,23,25)
InChIKeyHHIBZVKJISPVIJ-UHFFFAOYSA-N
XLogP5.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38030178
N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide
CID 177479419
(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
CID 58914662
(11R)-11-(hydroxymethyl)-9-methyl-8-[(2Z,5Z)-undeca-2,5-dienyl]-azacycloundecan-2-one
CID 68302581
(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide
CID 70462020
4-[(1R)-cyclohex-3-en-1-yl]-N-(1-hydroxy-8,8-dimethylnonan-2-yl)butanamide
CID 117794660
N-[(2R)-1-(5,5-dimethylcyclohexen-1-yl)-1-hydroxy-3-methylbutan-2-yl]-4-methylpentanamide
CID 118964469
1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide
CID 123923689
5-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbicyclo[2.2.0]hex-3-ene-1-carboxamide
CID 139406880
4-[2-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 141326344
(Z)-N-[(Z)-docos-13-enyl]-2-(4-hydroxybutyl)tetracos-15-enamide
CID 141755885

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide (CID 174409714) is N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCNC(=O)C1(C)CCC(CO)=CC1C.
What is the InChIKey of N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide?
The InChIKey is HHIBZVKJISPVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-12-13-16-23-21(25)22(3)15-14-20(18-24)17-19(22)2/h17,19,24H,4-16,18H2,1-3H3,(H,23,25).
What are the key properties of N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide?
N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide has a molecular weight of 351.58 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 174409714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).