3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate

C33H65NO4 — CID 156961380

IUPAC3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCC(C)CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C33H65NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30(2)26-23-20-21-24-27-33(37)38-31(28-32(35)36)29-34(3,4)5/h30-31H,6-29H2,1-5H3
InChIKeyUGYBVDNYEGAPLJ-UHFFFAOYSA-N
MW539.89 g/mol
LogP7.98
Rot. Bonds28

About 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156961380) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156961380
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Name3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCC(C)CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C33H65NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30(2)26-23-20-21-24-27-33(37)38-31(28-32(35)36)29-34(3,4)5/h30-31H,6-29H2,1-5H3
InChIKeyUGYBVDNYEGAPLJ-UHFFFAOYSA-N
XLogP7.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
3-(5-methyltetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961354
3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961068
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073

Frequently Asked Questions

What is the IUPAC name of 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156961380) is 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCCCC(C)CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is UGYBVDNYEGAPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30(2)26-23-20-21-24-27-33(37)38-31(28-32(35)36)29-34(3,4)5/h30-31H,6-29H2,1-5H3.
What are the key properties of 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 539.89 g/mol, XLogP of 7.98, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).