3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid

C14H24O6S — CID 153492694

IUPAC3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
SMILESCCCC(=O)OCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C14H24O6S/c1-2-5-13(17)19-8-3-4-9-20-14(18)7-11-21-10-6-12(15)16/h2-11H2,1H3,(H,15,16)
InChIKeyKBJDUQKFUIBTTL-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.25
Rot. Bonds13

About 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid

3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 153492694) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID153492694
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
SMILESCCCC(=O)OCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C14H24O6S/c1-2-5-13(17)19-8-3-4-9-20-14(18)7-11-21-10-6-12(15)16/h2-11H2,1H3,(H,15,16)
InChIKeyKBJDUQKFUIBTTL-UHFFFAOYSA-N
XLogP2.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
5-butanoyloxypentanoic acid
CID 54166172
CID 173301944
CID 173301944
butyl butanoate;hexanedioic acid
CID 175231996
butyl 3-decylsulfanylpropanoate
CID 170856947
pentyl butanoate
CID 10890
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
3-butanoyloxypropanoic acid;ethane
CID 159299960
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid (CID 153492694) is 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid is CCCC(=O)OCCCCOC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is KBJDUQKFUIBTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-2-5-13(17)19-8-3-4-9-20-14(18)7-11-21-10-6-12(15)16/h2-11H2,1H3,(H,15,16).
What are the key properties of 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid?
3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 153492694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).