butyl 3,3-dihydroxybutanoate

C8H16O4 — CID 166790981

IUPACbutyl 3,3-dihydroxybutanoate
SMILESCCCCOC(=O)CC(C)(O)O
InChIInChI=1S/C8H16O4/c1-3-4-5-12-7(9)6-8(2,10)11/h10-11H,3-6H2,1-2H3
InChIKeyDWQHDEMTSIGCEZ-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.42
Rot. Bonds5

About butyl 3,3-dihydroxybutanoate

butyl 3,3-dihydroxybutanoate (PubChem CID 166790981) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is butyl 3,3-dihydroxybutanoate.

Molecular Properties

Compound Namebutyl 3,3-dihydroxybutanoate
PubChem CID166790981
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namebutyl 3,3-dihydroxybutanoate
SMILESCCCCOC(=O)CC(C)(O)O
InChIInChI=1S/C8H16O4/c1-3-4-5-12-7(9)6-8(2,10)11/h10-11H,3-6H2,1-2H3
InChIKeyDWQHDEMTSIGCEZ-UHFFFAOYSA-N
XLogP0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 3-hydroxy-3-methylbutanoate
CID 54482919
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
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
butyl 5-amino-3,3-dimethyl-4-oxopentanoate;hydrochloride
CID 22253134
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-[(4-butoxy-2-methyl-4-oxobutan-2-yl)amino]acetic acid
CID 140557146
butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate
CID 175200786

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-dihydroxybutanoate?
The IUPAC name of butyl 3,3-dihydroxybutanoate (CID 166790981) is butyl 3,3-dihydroxybutanoate.
What is the SMILES notation for butyl 3,3-dihydroxybutanoate?
The canonical SMILES for butyl 3,3-dihydroxybutanoate is CCCCOC(=O)CC(C)(O)O.
What is the InChIKey of butyl 3,3-dihydroxybutanoate?
The InChIKey is DWQHDEMTSIGCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-4-5-12-7(9)6-8(2,10)11/h10-11H,3-6H2,1-2H3.
What are the key properties of butyl 3,3-dihydroxybutanoate?
butyl 3,3-dihydroxybutanoate has a molecular weight of 176.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-dihydroxybutanoate is sourced from PubChem (CID 166790981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).