N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide

C29H54ClNO2 — CID 21266162

IUPACN-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)NCCCCl
InChIInChI=1S/C29H54ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-26-27-21-17-18-22-28(27)29(32)31-24-20-23-30/h17-18,27-28H,2-16,19-26H2,1H3,(H,31,32)
InChIKeyDQLWQVWJEFOGAG-UHFFFAOYSA-N
MW484.21 g/mol
LogP8.59
Rot. Bonds23

About N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide

N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 21266162) has the molecular formula C29H54ClNO2 and a molecular weight of 484.21 g/mol. Its IUPAC name is N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
PubChem CID21266162
Molecular FormulaC29H54ClNO2
Molecular Weight484.21 g/mol
Exact Mass483.38
IUPAC NameN-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)NCCCCl
InChIInChI=1S/C29H54ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-26-27-21-17-18-22-28(27)29(32)31-24-20-23-30/h17-18,27-28H,2-16,19-26H2,1H3,(H,31,32)
InChIKeyDQLWQVWJEFOGAG-UHFFFAOYSA-N
XLogP8.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.21
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide (CID 21266162) is N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is DQLWQVWJEFOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-26-27-21-17-18-22-28(27)29(32)31-24-20-23-30/h17-18,27-28H,2-16,19-26H2,1H3,(H,31,32).
What are the key properties of N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 484.21 g/mol, XLogP of 8.59, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).