butyl 2,3-dihydroxy-2-methylpropanoate

C8H16O4 — CID 14481046

IUPACbutyl 2,3-dihydroxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(O)CO
InChIInChI=1S/C8H16O4/c1-3-4-5-12-7(10)8(2,11)6-9/h9,11H,3-6H2,1-2H3
InChIKeyROMDHIGIZHBIIB-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.07
Rot. Bonds5

About butyl 2,3-dihydroxy-2-methylpropanoate

butyl 2,3-dihydroxy-2-methylpropanoate (PubChem CID 14481046) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is butyl 2,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2,3-dihydroxy-2-methylpropanoate
PubChem CID14481046
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namebutyl 2,3-dihydroxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(O)CO
InChIInChI=1S/C8H16O4/c1-3-4-5-12-7(10)8(2,11)6-9/h9,11H,3-6H2,1-2H3
InChIKeyROMDHIGIZHBIIB-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,3-dihydroxy-2-methylpropanoate?
The IUPAC name of butyl 2,3-dihydroxy-2-methylpropanoate (CID 14481046) is butyl 2,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for butyl 2,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for butyl 2,3-dihydroxy-2-methylpropanoate is CCCCOC(=O)C(C)(O)CO.
What is the InChIKey of butyl 2,3-dihydroxy-2-methylpropanoate?
The InChIKey is ROMDHIGIZHBIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-4-5-12-7(10)8(2,11)6-9/h9,11H,3-6H2,1-2H3.
What are the key properties of butyl 2,3-dihydroxy-2-methylpropanoate?
butyl 2,3-dihydroxy-2-methylpropanoate has a molecular weight of 176.21 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 14481046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).