butyl 3-hydroxy-3-methylbutanoate

C9H18O3 — CID 54482919

IUPACbutyl 3-hydroxy-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)(C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-12-8(10)7-9(2,3)11/h11H,4-7H2,1-3H3
InChIKeyAICPMLMURBLRSD-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds5

About butyl 3-hydroxy-3-methylbutanoate

butyl 3-hydroxy-3-methylbutanoate (PubChem CID 54482919) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-3-methylbutanoate
PubChem CID54482919
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutyl 3-hydroxy-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)(C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-12-8(10)7-9(2,3)11/h11H,4-7H2,1-3H3
InChIKeyAICPMLMURBLRSD-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3,3-dihydroxybutanoate
CID 166790981
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
butyl 3,3-dibutylheptanoate
CID 87595371
pentyl 3-amino-3-methylbutanoate
CID 64701395
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
CID 87358970
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
butyl 5-amino-3,3-dimethyl-4-oxopentanoate;hydrochloride
CID 22253134
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(diethylamino)ethyl 3-hydroxy-3-methylbutanoate
CID 91507579

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of butyl 3-hydroxy-3-methylbutanoate (CID 54482919) is butyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for butyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for butyl 3-hydroxy-3-methylbutanoate is CCCCOC(=O)CC(C)(C)O.
What is the InChIKey of butyl 3-hydroxy-3-methylbutanoate?
The InChIKey is AICPMLMURBLRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-12-8(10)7-9(2,3)11/h11H,4-7H2,1-3H3.
What are the key properties of butyl 3-hydroxy-3-methylbutanoate?
butyl 3-hydroxy-3-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 54482919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).