3-butanoyloxypropanoic acid;ethane

C9H18O4 — CID 159299960

IUPAC3-butanoyloxypropanoic acid;ethane
SMILESCC.CCCC(=O)OCCC(=O)O
InChIInChI=1S/C7H12O4.C2H6/c1-2-3-7(10)11-5-4-6(8)9;1-2/h2-5H2,1H3,(H,8,9);1-2H3
InChIKeyLBFAJIYDIMRHKU-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.83
Rot. Bonds5

About 3-butanoyloxypropanoic acid;ethane

3-butanoyloxypropanoic acid;ethane (PubChem CID 159299960) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-butanoyloxypropanoic acid;ethane.

Molecular Properties

Compound Name3-butanoyloxypropanoic acid;ethane
PubChem CID159299960
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name3-butanoyloxypropanoic acid;ethane
SMILESCC.CCCC(=O)OCCC(=O)O
InChIInChI=1S/C7H12O4.C2H6/c1-2-3-7(10)11-5-4-6(8)9;1-2/h2-5H2,1H3,(H,8,9);1-2H3
InChIKeyLBFAJIYDIMRHKU-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-butanoyloxypentanoic acid
CID 54166172
butyl butanoate;hexanedioic acid
CID 175231996
2-butanoyloxyethyl butanoate;methane
CID 161018761
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-carboxyoxyethyl butanoate
CID 140975603
methane;propyl butanoate
CID 157187060
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 153492694
pentyl butanoate
CID 10890
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205

Frequently Asked Questions

What is the IUPAC name of 3-butanoyloxypropanoic acid;ethane?
The IUPAC name of 3-butanoyloxypropanoic acid;ethane (CID 159299960) is 3-butanoyloxypropanoic acid;ethane.
What is the SMILES notation for 3-butanoyloxypropanoic acid;ethane?
The canonical SMILES for 3-butanoyloxypropanoic acid;ethane is CC.CCCC(=O)OCCC(=O)O.
What is the InChIKey of 3-butanoyloxypropanoic acid;ethane?
The InChIKey is LBFAJIYDIMRHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C2H6/c1-2-3-7(10)11-5-4-6(8)9;1-2/h2-5H2,1H3,(H,8,9);1-2H3.
What are the key properties of 3-butanoyloxypropanoic acid;ethane?
3-butanoyloxypropanoic acid;ethane has a molecular weight of 190.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyloxypropanoic acid;ethane is sourced from PubChem (CID 159299960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).