3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid

C13H24O4S — CID 3696981

IUPAC3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid
SMILESCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C13H24O4S/c1-2-3-4-5-6-9-17-13(16)8-11-18-10-7-12(14)15/h2-11H2,1H3,(H,14,15)
InChIKeyMKGMRGFLOXRLSA-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.10
Rot. Bonds12

About 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid

3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid (PubChem CID 3696981) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid
PubChem CID3696981
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid
SMILESCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C13H24O4S/c1-2-3-4-5-6-9-17-13(16)8-11-18-10-7-12(14)15/h2-11H2,1H3,(H,14,15)
InChIKeyMKGMRGFLOXRLSA-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid (CID 3696981) is 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid is CCCCCCCOC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid?
The InChIKey is MKGMRGFLOXRLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-2-3-4-5-6-9-17-13(16)8-11-18-10-7-12(14)15/h2-11H2,1H3,(H,14,15).
What are the key properties of 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid?
3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid has a molecular weight of 276.40 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-heptoxy-3-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 3696981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).