4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

C30H57NO7 — CID 138295277

IUPAC4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC
InChIInChI=1S/C30H57NO7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-29(33)38-26(25-37-28(32)20-7-2)24-36-23-22-27(30(34)35)31(3,4)5/h26-27H,6-25H2,1-5H3
InChIKeyXEQCKVKVQMSYAJ-UHFFFAOYSA-N
MW543.79 g/mol
LogP4.95
Rot. Bonds26

About 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 138295277) has the molecular formula C30H57NO7 and a molecular weight of 543.79 g/mol. Its IUPAC name is 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID138295277
Molecular FormulaC30H57NO7
Molecular Weight543.79 g/mol
Exact Mass543.41
IUPAC Name4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC
InChIInChI=1S/C30H57NO7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-29(33)38-26(25-37-28(32)20-7-2)24-36-23-22-27(30(34)35)31(3,4)5/h26-27H,6-25H2,1-5H3
InChIKeyXEQCKVKVQMSYAJ-UHFFFAOYSA-N
XLogP4.95
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.79
LogP ≤ 54.95
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-pentadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138233687
4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133001404
4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133002492
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-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 138295277) is 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC.
What is the InChIKey of 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is XEQCKVKVQMSYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-29(33)38-26(25-37-28(32)20-7-2)24-36-23-22-27(30(34)35)31(3,4)5/h26-27H,6-25H2,1-5H3.
What are the key properties of 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 543.79 g/mol, XLogP of 4.95, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138295277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).