bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate

C37H67NO6 — CID 58069916

IUPACbis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
SMILESCCCCC/C=C\COC(=O)CCCCCCC(CCCCCCC(=O)OC/C=C\CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C37H67NO6/c1-5-7-9-11-17-23-32-42-35(39)28-21-15-13-19-26-34(44-37(41)30-25-31-38(3)4)27-20-14-16-22-29-36(40)43-33-24-18-12-10-8-6-2/h17-18,23-24,34H,5-16,19-22,25-33H2,1-4H3/b23-17-,24-18-
InChIKeyCEPBOUGWJBJFKS-BOYKQRMESA-N
MW621.94 g/mol
LogP9.28
Rot. Bonds31

About bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate

bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate (PubChem CID 58069916) has the molecular formula C37H67NO6 and a molecular weight of 621.94 g/mol. Its IUPAC name is bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate.

Molecular Properties

Compound Namebis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
PubChem CID58069916
Molecular FormulaC37H67NO6
Molecular Weight621.94 g/mol
Exact Mass621.50
IUPAC Namebis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
SMILESCCCCC/C=C\COC(=O)CCCCCCC(CCCCCCC(=O)OC/C=C\CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C37H67NO6/c1-5-7-9-11-17-23-32-42-35(39)28-21-15-13-19-26-34(44-37(41)30-25-31-38(3)4)27-20-14-16-22-29-36(40)43-33-24-18-12-10-8-6-2/h17-18,23-24,34H,5-16,19-22,25-33H2,1-4H3/b23-17-,24-18-
InChIKeyCEPBOUGWJBJFKS-BOYKQRMESA-N
XLogP9.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.94
LogP ≤ 59.28
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

[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(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
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate?
The IUPAC name of bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate (CID 58069916) is bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate.
What is the SMILES notation for bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate?
The canonical SMILES for bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate is CCCCC/C=C\COC(=O)CCCCCCC(CCCCCCC(=O)OC/C=C\CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate?
The InChIKey is CEPBOUGWJBJFKS-BOYKQRMESA-N. The full InChI is InChI=1S/C37H67NO6/c1-5-7-9-11-17-23-32-42-35(39)28-21-15-13-19-26-34(44-37(41)30-25-31-38(3)4)27-20-14-16-22-29-36(40)43-33-24-18-12-10-8-6-2/h17-18,23-24,34H,5-16,19-22,25-33H2,1-4H3/b23-17-,24-18-.
What are the key properties of bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate?
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate has a molecular weight of 621.94 g/mol, XLogP of 9.28, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate is sourced from PubChem (CID 58069916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).