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

C32H61NO7 — CID 138209771

IUPAC4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O
InChIInChI=1S/C32H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(35)40-29(27-39-28(2)34)26-38-25-24-30(32(36)37)33(3,4)5/h29-30H,6-27H2,1-5H3
InChIKeyMFQKLCALKVMHON-UHFFFAOYSA-N
MW571.84 g/mol
LogP5.73
Rot. Bonds28

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

4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 138209771) has the molecular formula C32H61NO7 and a molecular weight of 571.84 g/mol. Its IUPAC name is 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID138209771
Molecular FormulaC32H61NO7
Molecular Weight571.84 g/mol
Exact Mass571.44
IUPAC Name4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O
InChIInChI=1S/C32H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(35)40-29(27-39-28(2)34)26-38-25-24-30(32(36)37)33(3,4)5/h29-30H,6-27H2,1-5H3
InChIKeyMFQKLCALKVMHON-UHFFFAOYSA-N
XLogP5.73
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 55.73
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-acetyloxy-2-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138310339
4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138192304
4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217582
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
4-(3-heptanoyloxy-2-hexacosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217080

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 138209771) is 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O.
What is the InChIKey of 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is MFQKLCALKVMHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(35)40-29(27-39-28(2)34)26-38-25-24-30(32(36)37)33(3,4)5/h29-30H,6-27H2,1-5H3.
What are the key properties of 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 571.84 g/mol, XLogP of 5.73, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138209771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).