4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid

C11H20O4S — CID 135128257

IUPAC4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
SMILESCC(C)CCCCOC(=O)CC(S)C(=O)O
InChIInChI=1S/C11H20O4S/c1-8(2)5-3-4-6-15-10(12)7-9(16)11(13)14/h8-9,16H,3-7H2,1-2H3,(H,13,14)
InChIKeyCMFPLYNMWWRXRS-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.13
Rot. Bonds8

About 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid

4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid (PubChem CID 135128257) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
PubChem CID135128257
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
SMILESCC(C)CCCCOC(=O)CC(S)C(=O)O
InChIInChI=1S/C11H20O4S/c1-8(2)5-3-4-6-15-10(12)7-9(16)11(13)14/h8-9,16H,3-7H2,1-2H3,(H,13,14)
InChIKeyCMFPLYNMWWRXRS-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
bis(6-methylheptyl) propanedioate
CID 141192474
CID 173452293
CID 173452293
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
10-methylundecyl 9-methyldecanoate
CID 139914472
6-methylheptyl 2-hydroxyacetate
CID 139509874
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid?
The IUPAC name of 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid (CID 135128257) is 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid is CC(C)CCCCOC(=O)CC(S)C(=O)O.
What is the InChIKey of 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid?
The InChIKey is CMFPLYNMWWRXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8(2)5-3-4-6-15-10(12)7-9(16)11(13)14/h8-9,16H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid?
4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid has a molecular weight of 248.34 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 135128257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).