butyl 3-hydroxy-2-methylpropanoate

C8H16O3 — CID 14114440

IUPACbutyl 3-hydroxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)CO
InChIInChI=1S/C8H16O3/c1-3-4-5-11-8(10)7(2)6-9/h7,9H,3-6H2,1-2H3
InChIKeyKVCYOCXWXKCHPF-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds5

About butyl 3-hydroxy-2-methylpropanoate

butyl 3-hydroxy-2-methylpropanoate (PubChem CID 14114440) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is butyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-2-methylpropanoate
PubChem CID14114440
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namebutyl 3-hydroxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)CO
InChIInChI=1S/C8H16O3/c1-3-4-5-11-8(10)7(2)6-9/h7,9H,3-6H2,1-2H3
InChIKeyKVCYOCXWXKCHPF-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.96
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 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-methyloctanoate
CID 54180722
butyl acetate;2-methylpropan-1-ol
CID 118093159
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
decyl 2-methylhexanoate
CID 86220664
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methylhexanoate
CID 20682052
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate
CID 88990613

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-2-methylpropanoate?
The IUPAC name of butyl 3-hydroxy-2-methylpropanoate (CID 14114440) is butyl 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for butyl 3-hydroxy-2-methylpropanoate?
The canonical SMILES for butyl 3-hydroxy-2-methylpropanoate is CCCCOC(=O)C(C)CO.
What is the InChIKey of butyl 3-hydroxy-2-methylpropanoate?
The InChIKey is KVCYOCXWXKCHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-4-5-11-8(10)7(2)6-9/h7,9H,3-6H2,1-2H3.
What are the key properties of butyl 3-hydroxy-2-methylpropanoate?
butyl 3-hydroxy-2-methylpropanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 14114440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).