[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate

C43H79NO2 — CID 163386029

IUPAC[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCC/C=C\CCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCC/C=C\CC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,19-22,42H,5-6,11-18,23-41H2,1-4H3/b9-7-,10-8-,21-19-,22-20-
InChIKeyQCYFUESTTWLUPG-RJZMIBBZSA-N
MW642.11 g/mol
LogP13.65
Rot. Bonds35

About [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate

[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate (PubChem CID 163386029) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
PubChem CID163386029
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCC/C=C\CCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCC/C=C\CC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,19-22,42H,5-6,11-18,23-41H2,1-4H3/b9-7-,10-8-,21-19-,22-20-
InChIKeyQCYFUESTTWLUPG-RJZMIBBZSA-N
XLogP13.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate with MolForge

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Related Compounds

[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
(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
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
(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
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575

Frequently Asked Questions

What is the IUPAC name of [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate (CID 163386029) is [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate is CC/C=C\CCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCC/C=C\CC)OC(=O)CCCN(C)C.
What is the InChIKey of [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate?
The InChIKey is QCYFUESTTWLUPG-RJZMIBBZSA-N. The full InChI is InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,19-22,42H,5-6,11-18,23-41H2,1-4H3/b9-7-,10-8-,21-19-,22-20-.
What are the key properties of [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate?
[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 642.11 g/mol, XLogP of 13.65, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 163386029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).