5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid

C11H22O4S — CID 90745172

IUPAC5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
SMILESCCCC(C)(C)OC(=O)CCCCS(=O)O
InChIInChI=1S/C11H22O4S/c1-4-8-11(2,3)15-10(12)7-5-6-9-16(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyYIPQRNRLYLWWBG-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.50
Rot. Bonds8

About 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid

5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid (PubChem CID 90745172) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid.

Molecular Properties

Compound Name5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
PubChem CID90745172
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
SMILESCCCC(C)(C)OC(=O)CCCCS(=O)O
InChIInChI=1S/C11H22O4S/c1-4-8-11(2,3)15-10(12)7-5-6-9-16(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyYIPQRNRLYLWWBG-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
CID 90870999
2-methylpentan-2-yl 3-iodopropanoate
CID 121429219
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
7-methoxy-7-oxoheptane-1-sulfinic acid
CID 57101482
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
3-aminohexan-3-yl octanoate
CID 175053383
4-methylheptan-4-yl pentanoate
CID 170214074
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid?
The IUPAC name of 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid (CID 90745172) is 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid.
What is the SMILES notation for 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid?
The canonical SMILES for 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid is CCCC(C)(C)OC(=O)CCCCS(=O)O.
What is the InChIKey of 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid?
The InChIKey is YIPQRNRLYLWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-4-8-11(2,3)15-10(12)7-5-6-9-16(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid?
5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid has a molecular weight of 250.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid is sourced from PubChem (CID 90745172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).