6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide

C27H51NO2 — CID 21266126

IUPAC6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1CO
InChIInChI=1S/C27H51NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(2)27(30)26-22-19-18-21-25(26)24-29/h18-19,25-26,29H,3-17,20-24H2,1-2H3
InChIKeyRSSXOXVYYRJEEN-UHFFFAOYSA-N
MW421.71 g/mol
LogP7.28
Rot. Bonds19

About 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide

6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide (PubChem CID 21266126) has the molecular formula C27H51NO2 and a molecular weight of 421.71 g/mol. Its IUPAC name is 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
PubChem CID21266126
Molecular FormulaC27H51NO2
Molecular Weight421.71 g/mol
Exact Mass421.39
IUPAC Name6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1CO
InChIInChI=1S/C27H51NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(2)27(30)26-22-19-18-21-25(26)24-29/h18-19,25-26,29H,3-17,20-24H2,1-2H3
InChIKeyRSSXOXVYYRJEEN-UHFFFAOYSA-N
XLogP7.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 57.28
H-Bond Donors ≤ 51
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

6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
3-hydroxy-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 12394612
6-(hydroxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide
CID 15480986
6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
CID 21266121
N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 21266124
N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
CID 21266137
6-(Hydroxymethyl)-N-tetradecyl-3-cyclohexene-1-carboxamide
CID 21266158
N-[3-(dimethylamino)propyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
CID 21266159
[6-(Hydroxymethyl)cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 53686294
N-[3-(dimethylamino)propyl]-6-(methoxymethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 59932393
6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide;6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
CID 88144924
8-(4-hexylcyclohex-2-en-1-yl)-N,N-bis(2-hydroxyethyl)octanamide
CID 126713771

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide (CID 21266126) is 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1CO.
What is the InChIKey of 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The InChIKey is RSSXOXVYYRJEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(2)27(30)26-22-19-18-21-25(26)24-29/h18-19,25-26,29H,3-17,20-24H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide has a molecular weight of 421.71 g/mol, XLogP of 7.28, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).