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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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).