4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate

C20H37NO7 — CID 138225319

IUPAC4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC
InChIInChI=1S/C20H37NO7/c1-6-8-10-18(22)27-15-16(28-19(23)11-9-7-2)14-26-13-12-17(20(24)25)21(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeyOCDBSGDYYVATMT-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.05
Rot. Bonds16

About 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate

4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 138225319) has the molecular formula C20H37NO7 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID138225319
Molecular FormulaC20H37NO7
Molecular Weight403.52 g/mol
Exact Mass403.26
IUPAC Name4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC
InChIInChI=1S/C20H37NO7/c1-6-8-10-18(22)27-15-16(28-19(23)11-9-7-2)14-26-13-12-17(20(24)25)21(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeyOCDBSGDYYVATMT-UHFFFAOYSA-N
XLogP1.05
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.05
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'}

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Related Compounds

4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138205031
4-(3-heptanoyloxy-2-hexacosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217080
4-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133004322
4-(3-heptadecanoyloxy-2-tetradecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133001808
4-(3-decanoyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007216
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-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133002492

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate (CID 138225319) is 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate is CCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC.
What is the InChIKey of 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate?
The InChIKey is OCDBSGDYYVATMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO7/c1-6-8-10-18(22)27-15-16(28-19(23)11-9-7-2)14-26-13-12-17(20(24)25)21(3,4)5/h16-17H,6-15H2,1-5H3.
What are the key properties of 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate?
4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 403.52 g/mol, XLogP of 1.05, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138225319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).