3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid

C18H34O4S — CID 22335783

IUPAC3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21)13-16-23-15-12-17(19)20/h2-16H2,1H3,(H,19,20)
InChIKeyXDILCINHTMZTGG-UHFFFAOYSA-N
MW346.53 g/mol
LogP5.05
Rot. Bonds17

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

3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid (PubChem CID 22335783) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid
PubChem CID22335783
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Name3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21)13-16-23-15-12-17(19)20/h2-16H2,1H3,(H,19,20)
InChIKeyXDILCINHTMZTGG-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 55.05
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-dodecoxy-3-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid (CID 22335783) is 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid is CCCCCCCCCCCCOC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid?
The InChIKey is XDILCINHTMZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21)13-16-23-15-12-17(19)20/h2-16H2,1H3,(H,19,20).
What are the key properties of 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid?
3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid has a molecular weight of 346.53 g/mol, XLogP of 5.05, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 22335783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).