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

C19H35NO7 — CID 138205031

IUPAC4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC
InChIInChI=1S/C19H35NO7/c1-6-8-10-18(22)27-15(14-26-17(21)9-7-2)13-25-12-11-16(19(23)24)20(3,4)5/h15-16H,6-14H2,1-5H3
InChIKeyLRBSTMVVVHGNQI-UHFFFAOYSA-N
MW389.49 g/mol
LogP0.66
Rot. Bonds15

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

4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 138205031) has the molecular formula C19H35NO7 and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID138205031
Molecular FormulaC19H35NO7
Molecular Weight389.49 g/mol
Exact Mass389.24
IUPAC Name4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC
InChIInChI=1S/C19H35NO7/c1-6-8-10-18(22)27-15(14-26-17(21)9-7-2)13-25-12-11-16(19(23)24)20(3,4)5/h15-16H,6-14H2,1-5H3
InChIKeyLRBSTMVVVHGNQI-UHFFFAOYSA-N
XLogP0.66
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.66
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-[2,3-di(pentanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate
CID 138225319
4-(3-butanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138295277
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 138205031) is 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC.
What is the InChIKey of 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is LRBSTMVVVHGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7/c1-6-8-10-18(22)27-15(14-26-17(21)9-7-2)13-25-12-11-16(19(23)24)20(3,4)5/h15-16H,6-14H2,1-5H3.
What are the key properties of 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 389.49 g/mol, XLogP of 0.66, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butanoyloxy-2-pentanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138205031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).