2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid

C17H34O4S — CID 21317633

IUPAC2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid
SMILESCCCCCC(O)CCCC(CCCCOCC(=O)O)SC
InChIInChI=1S/C17H34O4S/c1-3-4-5-9-15(18)10-8-12-16(22-2)11-6-7-13-21-14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)
InChIKeyRMRHDLJYXUVSJR-UHFFFAOYSA-N
MW334.52 g/mol
LogP4.10
Rot. Bonds16

About 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid

2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid (PubChem CID 21317633) has the molecular formula C17H34O4S and a molecular weight of 334.52 g/mol. Its IUPAC name is 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid.

Molecular Properties

Compound Name2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid
PubChem CID21317633
Molecular FormulaC17H34O4S
Molecular Weight334.52 g/mol
Exact Mass334.22
IUPAC Name2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid
SMILESCCCCCC(O)CCCC(CCCCOCC(=O)O)SC
InChIInChI=1S/C17H34O4S/c1-3-4-5-9-15(18)10-8-12-16(22-2)11-6-7-13-21-14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)
InChIKeyRMRHDLJYXUVSJR-UHFFFAOYSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
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 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid?
The IUPAC name of 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid (CID 21317633) is 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid.
What is the SMILES notation for 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid?
The canonical SMILES for 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid is CCCCCC(O)CCCC(CCCCOCC(=O)O)SC.
What is the InChIKey of 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid?
The InChIKey is RMRHDLJYXUVSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S/c1-3-4-5-9-15(18)10-8-12-16(22-2)11-6-7-13-21-14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20).
What are the key properties of 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid?
2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid has a molecular weight of 334.52 g/mol, XLogP of 4.10, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hydroxy-5-methylsulfanyltetradecoxy)acetic acid is sourced from PubChem (CID 21317633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).