[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate

C29H55NO4 — CID 88563893

IUPAC[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCCC(C)CCCC(C)CCC(C/C=C/COC(C)=O)OC(=O)CCCN(C)C
InChIInChI=1S/C29H55NO4/c1-7-8-9-10-11-16-25(2)17-14-18-26(3)21-22-28(19-12-13-24-33-27(4)31)34-29(32)20-15-23-30(5)6/h12-13,25-26,28H,7-11,14-24H2,1-6H3/b13-12+
InChIKeyGCUMMMLSRJUORC-OUKQBFOZSA-N
MW481.76 g/mol
LogP7.33
Rot. Bonds22

About [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate

[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate (PubChem CID 88563893) has the molecular formula C29H55NO4 and a molecular weight of 481.76 g/mol. Its IUPAC name is [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate
PubChem CID88563893
Molecular FormulaC29H55NO4
Molecular Weight481.76 g/mol
Exact Mass481.41
IUPAC Name[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCCC(C)CCCC(C)CCC(C/C=C/COC(C)=O)OC(=O)CCCN(C)C
InChIInChI=1S/C29H55NO4/c1-7-8-9-10-11-16-25(2)17-14-18-26(3)21-22-28(19-12-13-24-33-27(4)31)34-29(32)20-15-23-30(5)6/h12-13,25-26,28H,7-11,14-24H2,1-6H3/b13-12+
InChIKeyGCUMMMLSRJUORC-OUKQBFOZSA-N
XLogP7.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate
CID 88563891
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate (CID 88563893) is [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate is CCCCCCCC(C)CCCC(C)CCC(C/C=C/COC(C)=O)OC(=O)CCCN(C)C.
What is the InChIKey of [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate?
The InChIKey is GCUMMMLSRJUORC-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H55NO4/c1-7-8-9-10-11-16-25(2)17-14-18-26(3)21-22-28(19-12-13-24-33-27(4)31)34-29(32)20-15-23-30(5)6/h12-13,25-26,28H,7-11,14-24H2,1-6H3/b13-12+.
What are the key properties of [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate?
[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate has a molecular weight of 481.76 g/mol, XLogP of 7.33, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 88563893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).