[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate

C35H65NO4 — CID 168736547

IUPAC[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
SMILESC=C(C)N(CCCCCC(=O)OC/C=C\CCCCCC)CCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C35H65NO4/c1-6-9-12-15-16-17-23-31-39-34(37)27-21-18-22-29-36(32(4)5)30-24-28-35(38)40-33(25-19-13-10-7-2)26-20-14-11-8-3/h17,23,33H,4,6-16,18-22,24-31H2,1-3,5H3/b23-17-
InChIKeyDTWUBLNRZVFFFS-QJOMJCCJSA-N
MW563.91 g/mol
LogP10.09
Rot. Bonds29

About [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate

[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate (PubChem CID 168736547) has the molecular formula C35H65NO4 and a molecular weight of 563.91 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
PubChem CID168736547
Molecular FormulaC35H65NO4
Molecular Weight563.91 g/mol
Exact Mass563.49
IUPAC Name[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
SMILESC=C(C)N(CCCCCC(=O)OC/C=C\CCCCCC)CCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C35H65NO4/c1-6-9-12-15-16-17-23-31-39-34(37)27-21-18-22-29-36(32(4)5)30-24-28-35(38)40-33(25-19-13-10-7-2)26-20-14-11-8-3/h17,23,33H,4,6-16,18-22,24-31H2,1-3,5H3/b23-17-
InChIKeyDTWUBLNRZVFFFS-QJOMJCCJSA-N
XLogP10.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.91
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate with MolForge

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Launch Full Analysis

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
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
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
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate?
The IUPAC name of [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate (CID 168736547) is [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate?
The canonical SMILES for [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate is C=C(C)N(CCCCCC(=O)OC/C=C\CCCCCC)CCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate?
The InChIKey is DTWUBLNRZVFFFS-QJOMJCCJSA-N. The full InChI is InChI=1S/C35H65NO4/c1-6-9-12-15-16-17-23-31-39-34(37)27-21-18-22-29-36(32(4)5)30-24-28-35(38)40-33(25-19-13-10-7-2)26-20-14-11-8-3/h17,23,33H,4,6-16,18-22,24-31H2,1-3,5H3/b23-17-.
What are the key properties of [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate?
[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate has a molecular weight of 563.91 g/mol, XLogP of 10.09, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate is sourced from PubChem (CID 168736547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).