bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate

C44H81NO6 — CID 58070120

IUPACbis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCCN(C)C(C)C
InChIInChI=1S/C44H81NO6/c1-6-8-10-12-14-22-30-38-49-42(46)34-26-20-16-18-24-32-41(51-44(48)36-28-29-37-45(5)40(3)4)33-25-19-17-21-27-35-43(47)50-39-31-23-15-13-11-9-7-2/h22-23,30-31,40-41H,6-21,24-29,32-39H2,1-5H3/b30-22-,31-23-
InChIKeyRRFSKOZSYRMSBB-USBDYYCYSA-N
MW720.13 g/mol
LogP12.01
Rot. Bonds37

About bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate

bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate (PubChem CID 58070120) has the molecular formula C44H81NO6 and a molecular weight of 720.13 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
PubChem CID58070120
Molecular FormulaC44H81NO6
Molecular Weight720.13 g/mol
Exact Mass719.61
IUPAC Namebis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCCN(C)C(C)C
InChIInChI=1S/C44H81NO6/c1-6-8-10-12-14-22-30-38-49-42(46)34-26-20-16-18-24-32-41(51-44(48)36-28-29-37-45(5)40(3)4)33-25-19-17-21-27-35-43(47)50-39-31-23-15-13-11-9-7-2/h22-23,30-31,40-41H,6-21,24-29,32-39H2,1-5H3/b30-22-,31-23-
InChIKeyRRFSKOZSYRMSBB-USBDYYCYSA-N
XLogP12.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.13
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
[(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
bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate
CID 123953777
[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
CID 168736547
[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate (CID 58070120) is bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCCN(C)C(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate?
The InChIKey is RRFSKOZSYRMSBB-USBDYYCYSA-N. The full InChI is InChI=1S/C44H81NO6/c1-6-8-10-12-14-22-30-38-49-42(46)34-26-20-16-18-24-32-41(51-44(48)36-28-29-37-45(5)40(3)4)33-25-19-17-21-27-35-43(47)50-39-31-23-15-13-11-9-7-2/h22-23,30-31,40-41H,6-21,24-29,32-39H2,1-5H3/b30-22-,31-23-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate has a molecular weight of 720.13 g/mol, XLogP of 12.01, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate is sourced from PubChem (CID 58070120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).