[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate

C44H84N2O4 — CID 76724276

IUPAC[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CN(C)C)C(CN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H84N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)49-41(39-45(3)4)42(40-46(5)6)50-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,41-42H,7-20,25-40H2,1-6H3
InChIKeySTXCUOPKXFUSMA-UHFFFAOYSA-N
MW705.17 g/mol
LogP12.01
Rot. Bonds37

About [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate

[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate (PubChem CID 76724276) has the molecular formula C44H84N2O4 and a molecular weight of 705.17 g/mol. Its IUPAC name is [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate.

Molecular Properties

Compound Name[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
PubChem CID76724276
Molecular FormulaC44H84N2O4
Molecular Weight705.17 g/mol
Exact Mass704.64
IUPAC Name[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CN(C)C)C(CN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H84N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)49-41(39-45(3)4)42(40-46(5)6)50-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,41-42H,7-20,25-40H2,1-6H3
InChIKeySTXCUOPKXFUSMA-UHFFFAOYSA-N
XLogP12.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate with MolForge

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Related Compounds

[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
CID 176591813
1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate
CID 11397838
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843
methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
CID 71678812
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
CID 75124258
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461

Frequently Asked Questions

What is the IUPAC name of [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate?
The IUPAC name of [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate (CID 76724276) is [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate.
What is the SMILES notation for [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate?
The canonical SMILES for [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(CN(C)C)C(CN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate?
The InChIKey is STXCUOPKXFUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)49-41(39-45(3)4)42(40-46(5)6)50-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,41-42H,7-20,25-40H2,1-6H3.
What are the key properties of [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate?
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate has a molecular weight of 705.17 g/mol, XLogP of 12.01, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate is sourced from PubChem (CID 76724276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).