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

CID 2884884
CID 2884884
CID 12394612
CID 12394612
CID 15480986
CID 15480986
CID 21266121
CID 21266121
CID 21266124
CID 21266124
CID 21266137
CID 21266137
CID 21266158
CID 21266158
CID 21266159
CID 21266159
CID 53686294
CID 53686294
CID 59932393
CID 59932393
CID 88144924
CID 88144924
CID 126713771
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).