[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate

C42H77NO2 — CID 54674471

IUPAC[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-41(45-42(44)39-36-40-43(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,41H,5-11,16-17,22-40H2,1-4H3/b14-12+,15-13+,20-18+,21-19+
InChIKeyIAPYDPWTLZHKSQ-IURJCLCNSA-N
MW628.08 g/mol
LogP13.26
Rot. Bonds34

About [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate

[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate (PubChem CID 54674471) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate
PubChem CID54674471
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-41(45-42(44)39-36-40-43(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,41H,5-11,16-17,22-40H2,1-4H3/b14-12+,15-13+,20-18+,21-19+
InChIKeyIAPYDPWTLZHKSQ-IURJCLCNSA-N
XLogP13.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 513.26
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'}

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Frequently Asked Questions

What is the IUPAC name of [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate (CID 54674471) is [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate is CCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate?
The InChIKey is IAPYDPWTLZHKSQ-IURJCLCNSA-N. The full InChI is InChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-41(45-42(44)39-36-40-43(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h12-15,18-21,41H,5-11,16-17,22-40H2,1-4H3/b14-12+,15-13+,20-18+,21-19+.
What are the key properties of [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate?
[(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate has a molecular weight of 628.08 g/mol, XLogP of 13.26, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8E,27E,30E)-hexatriaconta-5,8,27,30-tetraen-18-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 54674471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).