[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate

C32H60N2O3 — CID 21266134

IUPAC[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)CCCN(C)C
InChIInChI=1S/C32H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-33-32(36)30-24-20-19-23-29(30)28-37-31(35)25-22-27-34(2)3/h19-20,29-30H,4-18,21-28H2,1-3H3,(H,33,36)
InChIKeyITCSBBZKVPZURW-UHFFFAOYSA-N
MW520.84 g/mol
LogP7.83
Rot. Bonds24

About [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate

[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate (PubChem CID 21266134) has the molecular formula C32H60N2O3 and a molecular weight of 520.84 g/mol. Its IUPAC name is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate
PubChem CID21266134
Molecular FormulaC32H60N2O3
Molecular Weight520.84 g/mol
Exact Mass520.46
IUPAC Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)CCCN(C)C
InChIInChI=1S/C32H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-33-32(36)30-24-20-19-23-29(30)28-37-31(35)25-22-27-34(2)3/h19-20,29-30H,4-18,21-28H2,1-3H3,(H,33,36)
InChIKeyITCSBBZKVPZURW-UHFFFAOYSA-N
XLogP7.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate?
The IUPAC name of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate (CID 21266134) is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate.
What is the SMILES notation for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate?
The canonical SMILES for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)CCCN(C)C.
What is the InChIKey of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate?
The InChIKey is ITCSBBZKVPZURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-33-32(36)30-24-20-19-23-29(30)28-37-31(35)25-22-27-34(2)3/h19-20,29-30H,4-18,21-28H2,1-3H3,(H,33,36).
What are the key properties of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate?
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate has a molecular weight of 520.84 g/mol, XLogP of 7.83, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 21266134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).