[(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate

C33H57NO5 — CID 174176530

IUPAC[(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate
SMILESCCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCN(C=O)CCCC(=O)OC/C=C\CCCCCC
InChIInChI=1S/C33H57NO5/c1-4-7-10-13-14-17-20-29-38-32(36)25-21-27-34(30-35)28-22-26-33(37)39-31(23-18-15-11-8-5-2)24-19-16-12-9-6-3/h11-12,15-17,20,30-31H,4-10,13-14,18-19,21-29H2,1-3H3/b15-11+,16-12+,20-17-
InChIKeyOSGCVAOFIUYEIG-UEBPGFRVSA-N
MW547.82 g/mol
LogP8.26
Rot. Bonds27

About [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate

[(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate (PubChem CID 174176530) has the molecular formula C33H57NO5 and a molecular weight of 547.82 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate
PubChem CID174176530
Molecular FormulaC33H57NO5
Molecular Weight547.82 g/mol
Exact Mass547.42
IUPAC Name[(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate
SMILESCCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCN(C=O)CCCC(=O)OC/C=C\CCCCCC
InChIInChI=1S/C33H57NO5/c1-4-7-10-13-14-17-20-29-38-32(36)25-21-27-34(30-35)28-22-26-33(37)39-31(23-18-15-11-8-5-2)24-19-16-12-9-6-3/h11-12,15-17,20,30-31H,4-10,13-14,18-19,21-29H2,1-3H3/b15-11+,16-12+,20-17-
InChIKeyOSGCVAOFIUYEIG-UEBPGFRVSA-N
XLogP8.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
CID 168736547
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155720041
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 161077852

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate?
The IUPAC name of [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate (CID 174176530) is [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate?
The canonical SMILES for [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate is CCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCN(C=O)CCCC(=O)OC/C=C\CCCCCC.
What is the InChIKey of [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate?
The InChIKey is OSGCVAOFIUYEIG-UEBPGFRVSA-N. The full InChI is InChI=1S/C33H57NO5/c1-4-7-10-13-14-17-20-29-38-32(36)25-21-27-34(30-35)28-22-26-33(37)39-31(23-18-15-11-8-5-2)24-19-16-12-9-6-3/h11-12,15-17,20,30-31H,4-10,13-14,18-19,21-29H2,1-3H3/b15-11+,16-12+,20-17-.
What are the key properties of [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate?
[(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate has a molecular weight of 547.82 g/mol, XLogP of 8.26, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 4-[formyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate is sourced from PubChem (CID 174176530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).