[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate

C43H82N2O4 — CID 176591813

IUPAC[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(=O)OC(CNC)C(CNC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)49-41(39-45-4)40(38-44-3)48-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-41,44-45H,5-18,23-39H2,1-4H3/b21-19-,22-20-
InChIKeyMZFXMIPXIIXNSB-WRBBJXAJSA-N
MW691.14 g/mol
LogP11.71
Rot. Bonds38

About [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate

[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate (PubChem CID 176591813) has the molecular formula C43H82N2O4 and a molecular weight of 691.14 g/mol. Its IUPAC name is [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate.

Molecular Properties

Compound Name[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
PubChem CID176591813
Molecular FormulaC43H82N2O4
Molecular Weight691.14 g/mol
Exact Mass690.63
IUPAC Name[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(=O)OC(CNC)C(CNC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)49-41(39-45-4)40(38-44-3)48-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-41,44-45H,5-18,23-39H2,1-4H3/b21-19-,22-20-
InChIKeyMZFXMIPXIIXNSB-WRBBJXAJSA-N
XLogP11.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 511.71
H-Bond Donors ≤ 52
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(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
[(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
icosan-9-yl (Z)-docos-13-enoate
CID 25125275

Frequently Asked Questions

What is the IUPAC name of [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate?
The IUPAC name of [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate (CID 176591813) is [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate.
What is the SMILES notation for [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate?
The canonical SMILES for [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate is CCCCCCCC/C=C\CCCCCCCCC(=O)OC(CNC)C(CNC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate?
The InChIKey is MZFXMIPXIIXNSB-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)49-41(39-45-4)40(38-44-3)48-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40-41,44-45H,5-18,23-39H2,1-4H3/b21-19-,22-20-.
What are the key properties of [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate?
[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate has a molecular weight of 691.14 g/mol, XLogP of 11.71, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate is sourced from PubChem (CID 176591813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).