bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

C44H83NO4 — CID 167553140

IUPACbis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCCC/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\CCCCCC)CCCCCN(C)C
InChIInChI=1S/C44H83NO4/c1-7-9-11-13-17-24-32-40(3)48-43(46)37-29-21-15-19-26-34-42(36-28-23-31-39-45(5)6)35-27-20-16-22-30-38-44(47)49-41(4)33-25-18-14-12-10-8-2/h24-25,32-33,40-42H,7-23,26-31,34-39H2,1-6H3/b32-24-,33-25-
InChIKeyAERXJOOMVUPPHS-JMMCFOHWSA-N
MW690.15 g/mol
LogP13.10
Rot. Bonds36

About bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (PubChem CID 167553140) has the molecular formula C44H83NO4 and a molecular weight of 690.15 g/mol. Its IUPAC name is bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
PubChem CID167553140
Molecular FormulaC44H83NO4
Molecular Weight690.15 g/mol
Exact Mass689.63
IUPAC Namebis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCCC/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\CCCCCC)CCCCCN(C)C
InChIInChI=1S/C44H83NO4/c1-7-9-11-13-17-24-32-40(3)48-43(46)37-29-21-15-19-26-34-42(36-28-23-31-39-45(5)6)35-27-20-16-22-30-38-44(47)49-41(4)33-25-18-14-12-10-8-2/h24-25,32-33,40-42H,7-23,26-31,34-39H2,1-6H3/b32-24-,33-25-
InChIKeyAERXJOOMVUPPHS-JMMCFOHWSA-N
XLogP13.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.15
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553141
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The IUPAC name of bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (CID 167553140) is bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is CCCCCC/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\CCCCCC)CCCCCN(C)C.
What is the InChIKey of bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The InChIKey is AERXJOOMVUPPHS-JMMCFOHWSA-N. The full InChI is InChI=1S/C44H83NO4/c1-7-9-11-13-17-24-32-40(3)48-43(46)37-29-21-15-19-26-34-42(36-28-23-31-39-45(5)6)35-27-20-16-22-30-38-44(47)49-41(4)33-25-18-14-12-10-8-2/h24-25,32-33,40-42H,7-23,26-31,34-39H2,1-6H3/b32-24-,33-25-.
What are the key properties of bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate has a molecular weight of 690.15 g/mol, XLogP of 13.10, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is sourced from PubChem (CID 167553140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).