3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate

C29H57NO4 — CID 156961232

IUPAC3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC(C)CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H57NO4/c1-6-7-8-9-12-15-18-21-26(2)22-19-16-13-10-11-14-17-20-23-29(33)34-27(24-28(31)32)25-30(3,4)5/h26-27H,6-25H2,1-5H3
InChIKeyPREWPNXBIORZNG-UHFFFAOYSA-N
MW483.78 g/mol
LogP6.42
Rot. Bonds24

About 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156961232) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156961232
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC Name3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC(C)CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H57NO4/c1-6-7-8-9-12-15-18-21-26(2)22-19-16-13-10-11-14-17-20-23-29(33)34-27(24-28(31)32)25-30(3,4)5/h26-27H,6-25H2,1-5H3
InChIKeyPREWPNXBIORZNG-UHFFFAOYSA-N
XLogP6.42
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 56.42
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-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
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-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156961232) is 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCCCCC(C)CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is PREWPNXBIORZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO4/c1-6-7-8-9-12-15-18-21-26(2)22-19-16-13-10-11-14-17-20-23-29(33)34-27(24-28(31)32)25-30(3,4)5/h26-27H,6-25H2,1-5H3.
What are the key properties of 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 483.78 g/mol, XLogP of 6.42, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).