3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid

C11H18O5 — CID 106470090

IUPAC3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid
SMILESCCC(C)(O)CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C11H18O5/c1-3-10(2,15)6-11(9(13)14)7-16-5-4-8(11)12/h15H,3-7H2,1-2H3,(H,13,14)
InChIKeyRHNRFTRGCJFJNF-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.60
Rot. Bonds4

About 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid

3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470090) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470090
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid
SMILESCCC(C)(O)CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C11H18O5/c1-3-10(2,15)6-11(9(13)14)7-16-5-4-8(11)12/h15H,3-7H2,1-2H3,(H,13,14)
InChIKeyRHNRFTRGCJFJNF-UHFFFAOYSA-N
XLogP0.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-oxopropyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxylic acid
CID 3094573
2,2-Dimethyl-4-oxo-5,5-bis(b-carboxyethyl)tetrahydropyran
CID 13402957
2-(1-Ethoxycarbonyl-2-oxocyclohexyl)acetic acid
CID 15248246
Ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate
CID 58960444
2-Ethoxycarbonyl-2-pentylpentanedioic acid
CID 88629830
[5-Hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
CID 88990180
[5-Hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate
CID 89007902
[2-(2,2-Dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
CID 89169380
ethyl (3R)-3-(2-hydroxyethyl)-2-oxooxane-3-carboxylate
CID 138616029
2-[(3R)-3-ethoxycarbonyl-2-oxooxan-3-yl]acetic acid
CID 138616044
Dimethyl 3-tert-butyl-5-(2-hydroxy-2-methylpropyl)oxane-3,5-dicarboxylate
CID 139480589
2-[4-Hydroxy-2-(2-methylhexan-2-yl)-6-oxooxan-4-yl]acetic acid
CID 141053052

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid (CID 106470090) is 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid is CCC(C)(O)CC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is RHNRFTRGCJFJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-10(2,15)6-11(9(13)14)7-16-5-4-8(11)12/h15H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid?
3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylbutyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).