bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate

C41H78N2O4 — CID 176869776

IUPACbis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
SMILESCCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCCC)C(NC)N(C)C
InChIInChI=1S/C41H78N2O4/c1-6-8-10-12-14-16-24-30-36-46-39(44)34-28-22-18-20-26-32-38(41(42-3)43(4)5)33-27-21-19-23-29-35-40(45)47-37-31-25-17-15-13-11-9-7-2/h24-25,30-31,38,41-42H,6-23,26-29,32-37H2,1-5H3/b30-24+,31-25+
InChIKeyLBWUVYQNHLWXLC-AMLXCYGQSA-N
MW663.09 g/mol
LogP11.09
Rot. Bonds35

About bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate

bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate (PubChem CID 176869776) has the molecular formula C41H78N2O4 and a molecular weight of 663.09 g/mol. Its IUPAC name is bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
PubChem CID176869776
Molecular FormulaC41H78N2O4
Molecular Weight663.09 g/mol
Exact Mass662.60
IUPAC Namebis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
SMILESCCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCCC)C(NC)N(C)C
InChIInChI=1S/C41H78N2O4/c1-6-8-10-12-14-16-24-30-36-46-39(44)34-28-22-18-20-26-32-38(41(42-3)43(4)5)33-27-21-19-23-29-35-40(45)47-37-31-25-17-15-13-11-9-7-2/h24-25,30-31,38,41-42H,6-23,26-29,32-37H2,1-5H3/b30-24+,31-25+
InChIKeyLBWUVYQNHLWXLC-AMLXCYGQSA-N
XLogP11.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.09
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
CID 169098024
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916

Frequently Asked Questions

What is the IUPAC name of bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate?
The IUPAC name of bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate (CID 176869776) is bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate.
What is the SMILES notation for bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate?
The canonical SMILES for bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate is CCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCCC)C(NC)N(C)C.
What is the InChIKey of bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate?
The InChIKey is LBWUVYQNHLWXLC-AMLXCYGQSA-N. The full InChI is InChI=1S/C41H78N2O4/c1-6-8-10-12-14-16-24-30-36-46-39(44)34-28-22-18-20-26-32-38(41(42-3)43(4)5)33-27-21-19-23-29-35-40(45)47-37-31-25-17-15-13-11-9-7-2/h24-25,30-31,38,41-42H,6-23,26-29,32-37H2,1-5H3/b30-24+,31-25+.
What are the key properties of bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate?
bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate has a molecular weight of 663.09 g/mol, XLogP of 11.09, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate is sourced from PubChem (CID 176869776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).