[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate

C42H77NO2 — CID 139503106

IUPAC[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCNC
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(45-42(44)39-36-40-43-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3/b14-12+,15-13+,20-18+,21-19+
InChIKeyHGFPXLQBXYBNQX-IURJCLCNSA-N
MW628.08 g/mol
LogP13.31
Rot. Bonds35

About [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate

[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate (PubChem CID 139503106) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate.

Molecular Properties

Compound Name[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
PubChem CID139503106
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCNC
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(45-42(44)39-36-40-43-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3/b14-12+,15-13+,20-18+,21-19+
InChIKeyHGFPXLQBXYBNQX-IURJCLCNSA-N
XLogP13.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 513.31
H-Bond Donors ≤ 51
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 [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate with MolForge

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Related Compounds

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345

Frequently Asked Questions

What is the IUPAC name of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate?
The IUPAC name of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate (CID 139503106) is [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate.
What is the SMILES notation for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate?
The canonical SMILES for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate is CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCNC.
What is the InChIKey of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate?
The InChIKey is HGFPXLQBXYBNQX-IURJCLCNSA-N. The full InChI is InChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(45-42(44)39-36-40-43-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3/b14-12+,15-13+,20-18+,21-19+.
What are the key properties of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate?
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate has a molecular weight of 628.08 g/mol, XLogP of 13.31, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate is sourced from PubChem (CID 139503106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).