[(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate

C40H73NO2 — CID 170127925

IUPAC[(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate
SMILESCCCCC/C=C/C=C\CCCCCCCCC(C)(CCCCCCC/C=C/C=C/CCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C40H73NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-40(3,43-39(42)35-38-41(4)5)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-21H,6-13,22-38H2,1-5H3/b16-14+,17-15+,20-18-,21-19+
InChIKeyBMSBZQRZKNEAPF-JBTQKASLSA-N
MW600.03 g/mol
LogP12.48
Rot. Bonds31

About [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate

[(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate (PubChem CID 170127925) has the molecular formula C40H73NO2 and a molecular weight of 600.03 g/mol. Its IUPAC name is [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate
PubChem CID170127925
Molecular FormulaC40H73NO2
Molecular Weight600.03 g/mol
Exact Mass599.56
IUPAC Name[(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate
SMILESCCCCC/C=C/C=C\CCCCCCCCC(C)(CCCCCCC/C=C/C=C/CCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C40H73NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-40(3,43-39(42)35-38-41(4)5)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-21H,6-13,22-38H2,1-5H3/b16-14+,17-15+,20-18-,21-19+
InChIKeyBMSBZQRZKNEAPF-JBTQKASLSA-N
XLogP12.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.03
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate with MolForge

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Related Compounds

[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate
CID 58069768
[(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate
CID 146639437
9-methylnonadecan-9-yl octadecanoate
CID 87086259
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
CID 142497088
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
tert-butyl (Z)-triacont-21-enoate
CID 132563275
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
CID 87557905
(9E,11Z,13E)-nonadeca-9,11,13-trien-2-one
CID 90307096
1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one
CID 76830331
ethyl octadeca-9,11-dienoate
CID 71333061
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658

Frequently Asked Questions

What is the IUPAC name of [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate?
The IUPAC name of [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate (CID 170127925) is [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate?
The canonical SMILES for [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate is CCCCC/C=C/C=C\CCCCCCCCC(C)(CCCCCCC/C=C/C=C/CCCCC)OC(=O)CCN(C)C.
What is the InChIKey of [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate?
The InChIKey is BMSBZQRZKNEAPF-JBTQKASLSA-N. The full InChI is InChI=1S/C40H73NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-40(3,43-39(42)35-38-41(4)5)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-21H,6-13,22-38H2,1-5H3/b16-14+,17-15+,20-18-,21-19+.
What are the key properties of [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate?
[(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate has a molecular weight of 600.03 g/mol, XLogP of 12.48, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8E,26Z,28E)-17-methyltetratriaconta-6,8,26,28-tetraen-17-yl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 170127925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).