octadecyl 6-iminohexanoate

C24H47NO2 — CID 91420980

IUPACoctadecyl 6-iminohexanoate
SMILES[H]/N=C/CCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24(26)21-18-17-19-22-25/h22,25H,2-21,23H2,1H3/b25-22+
InChIKeyIZBGNWGZWBCBHX-YYDJUVGSSA-N
MW381.65 g/mol
LogP8.00
Rot. Bonds22

About octadecyl 6-iminohexanoate

octadecyl 6-iminohexanoate (PubChem CID 91420980) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is octadecyl 6-iminohexanoate.

Molecular Properties

Compound Nameoctadecyl 6-iminohexanoate
PubChem CID91420980
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Nameoctadecyl 6-iminohexanoate
SMILES[H]/N=C/CCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24(26)21-18-17-19-22-25/h22,25H,2-21,23H2,1H3/b25-22+
InChIKeyIZBGNWGZWBCBHX-YYDJUVGSSA-N
XLogP8.00
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octadecyl 6-iminohexanoate?
The IUPAC name of octadecyl 6-iminohexanoate (CID 91420980) is octadecyl 6-iminohexanoate.
What is the SMILES notation for octadecyl 6-iminohexanoate?
The canonical SMILES for octadecyl 6-iminohexanoate is [H]/N=C/CCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 6-iminohexanoate?
The InChIKey is IZBGNWGZWBCBHX-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24(26)21-18-17-19-22-25/h22,25H,2-21,23H2,1H3/b25-22+.
What are the key properties of octadecyl 6-iminohexanoate?
octadecyl 6-iminohexanoate has a molecular weight of 381.65 g/mol, XLogP of 8.00, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 6-iminohexanoate is sourced from PubChem (CID 91420980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).