4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate

C62H123NO2 — CID 88890332

IUPAC4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(C)CC(C)C(=O)OCCCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C62H123NO2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-52-61(57-58(4)56-59(5)62(64)65-55-48-47-54-63(6)7)53-46-41-36-35-39-44-51-60(49-42-37-32-22-19-16-13-10-3)50-43-38-33-30-21-18-15-12-9-2/h57-60H,8-56H2,1-7H3/b61-57+
InChIKeyWYWOAPQJXYFLDA-BPNBOMFZSA-N
MW914.67 g/mol
LogP21.30
Rot. Bonds54

About 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate

4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate (PubChem CID 88890332) has the molecular formula C62H123NO2 and a molecular weight of 914.67 g/mol. Its IUPAC name is 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate
PubChem CID88890332
Molecular FormulaC62H123NO2
Molecular Weight914.67 g/mol
Exact Mass913.96
IUPAC Name4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(C)CC(C)C(=O)OCCCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C62H123NO2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-52-61(57-58(4)56-59(5)62(64)65-55-48-47-54-63(6)7)53-46-41-36-35-39-44-51-60(49-42-37-32-22-19-16-13-10-3)50-43-38-33-30-21-18-15-12-9-2/h57-60H,8-56H2,1-7H3/b61-57+
InChIKeyWYWOAPQJXYFLDA-BPNBOMFZSA-N
XLogP21.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.67
LogP ≤ 521.30
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 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate with MolForge

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Related Compounds

4-(dimethylamino)butyl (Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enoate
CID 88890394
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate
CID 54673721
1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
CID 176570935
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate?
The IUPAC name of 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate (CID 88890332) is 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate.
What is the SMILES notation for 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate?
The canonical SMILES for 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate is CCCCCCCCCCCCCCCCCC/C(=C\C(C)CC(C)C(=O)OCCCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate?
The InChIKey is WYWOAPQJXYFLDA-BPNBOMFZSA-N. The full InChI is InChI=1S/C62H123NO2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-52-61(57-58(4)56-59(5)62(64)65-55-48-47-54-63(6)7)53-46-41-36-35-39-44-51-60(49-42-37-32-22-19-16-13-10-3)50-43-38-33-30-21-18-15-12-9-2/h57-60H,8-56H2,1-7H3/b61-57+.
What are the key properties of 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate?
4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate has a molecular weight of 914.67 g/mol, XLogP of 21.30, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate is sourced from PubChem (CID 88890332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).