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

C17H31NO7 — CID 138217582

IUPAC4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O
InChIInChI=1S/C17H31NO7/c1-6-7-8-16(20)25-14(12-24-13(2)19)11-23-10-9-15(17(21)22)18(3,4)5/h14-15H,6-12H2,1-5H3
InChIKeyNDUSGVHCSSQTSD-UHFFFAOYSA-N
MW361.44 g/mol
LogP-0.12
Rot. Bonds13

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

4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 138217582) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID138217582
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O
InChIInChI=1S/C17H31NO7/c1-6-7-8-16(20)25-14(12-24-13(2)19)11-23-10-9-15(17(21)22)18(3,4)5/h14-15H,6-12H2,1-5H3
InChIKeyNDUSGVHCSSQTSD-UHFFFAOYSA-N
XLogP-0.12
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 5-0.12
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-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138209771
4-(3-acetyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138192304
4-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate
CID 138225319
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 138217582) is 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(C)=O.
What is the InChIKey of 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is NDUSGVHCSSQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7/c1-6-7-8-16(20)25-14(12-24-13(2)19)11-23-10-9-15(17(21)22)18(3,4)5/h14-15H,6-12H2,1-5H3.
What are the key properties of 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 361.44 g/mol, XLogP of -0.12, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138217582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).