4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

C25H47NO7 — CID 138192304

IUPAC4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O
InChIInChI=1S/C25H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-24(28)33-22(20-32-21(2)27)19-31-18-17-23(25(29)30)26(3,4)5/h22-23H,6-20H2,1-5H3
InChIKeyKDGYFDPZDUVHGJ-UHFFFAOYSA-N
MW473.65 g/mol
LogP3.00
Rot. Bonds21

About 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 138192304) has the molecular formula C25H47NO7 and a molecular weight of 473.65 g/mol. Its IUPAC name is 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID138192304
Molecular FormulaC25H47NO7
Molecular Weight473.65 g/mol
Exact Mass473.34
IUPAC Name4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O
InChIInChI=1S/C25H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-24(28)33-22(20-32-21(2)27)19-31-18-17-23(25(29)30)26(3,4)5/h22-23H,6-20H2,1-5H3
InChIKeyKDGYFDPZDUVHGJ-UHFFFAOYSA-N
XLogP3.00
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)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

4-(3-acetyloxy-2-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138310339
4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138209771
4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217582
4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007274
4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133009632
4-(3-hexadecanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006162
4-(3-hexanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138278653
4-(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133003224
4-(2-nonadecanoyloxy-3-tetracosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006262
4-(3-decanoyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007216
4-(3-heptanoyloxy-2-hexacosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217080
4-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133004322

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 138192304) is 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O.
What is the InChIKey of 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is KDGYFDPZDUVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-24(28)33-22(20-32-21(2)27)19-31-18-17-23(25(29)30)26(3,4)5/h22-23H,6-20H2,1-5H3.
What are the key properties of 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 473.65 g/mol, XLogP of 3.00, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138192304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).