octadecyl 4-carbamoylhexanoate

C25H49NO3 — CID 18715940

IUPACoctadecyl 4-carbamoylhexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(CC)C(N)=O
InChIInChI=1S/C25H49NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)21-20-23(4-2)25(26)28/h23H,3-22H2,1-2H3,(H2,26,28)
InChIKeySWQWSLBMELPMDC-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.08
Rot. Bonds22

About octadecyl 4-carbamoylhexanoate

octadecyl 4-carbamoylhexanoate (PubChem CID 18715940) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is octadecyl 4-carbamoylhexanoate.

Molecular Properties

Compound Nameoctadecyl 4-carbamoylhexanoate
PubChem CID18715940
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Nameoctadecyl 4-carbamoylhexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(CC)C(N)=O
InChIInChI=1S/C25H49NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)21-20-23(4-2)25(26)28/h23H,3-22H2,1-2H3,(H2,26,28)
InChIKeySWQWSLBMELPMDC-UHFFFAOYSA-N
XLogP7.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2-ethylpentadecanedioate
CID 87116486
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dioctadecyl 2-aminopentanedioate
CID 10078023
dihexyl (2R)-2-aminopentanedioate
CID 87498981
ditetradecyl 2-aminopentanedioate
CID 14459260
azane;2-ethyldodecanamide
CID 174462460
nonyl 4-methyldodecanoate
CID 135391572
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-carbamoylhexanoate?
The IUPAC name of octadecyl 4-carbamoylhexanoate (CID 18715940) is octadecyl 4-carbamoylhexanoate.
What is the SMILES notation for octadecyl 4-carbamoylhexanoate?
The canonical SMILES for octadecyl 4-carbamoylhexanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(CC)C(N)=O.
What is the InChIKey of octadecyl 4-carbamoylhexanoate?
The InChIKey is SWQWSLBMELPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)21-20-23(4-2)25(26)28/h23H,3-22H2,1-2H3,(H2,26,28).
What are the key properties of octadecyl 4-carbamoylhexanoate?
octadecyl 4-carbamoylhexanoate has a molecular weight of 411.67 g/mol, XLogP of 7.08, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-carbamoylhexanoate is sourced from PubChem (CID 18715940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).