butyl 3-hydroxy-2-methylprop-2-enoate

C8H14O3 — CID 141127491

IUPACbutyl 3-hydroxy-2-methylprop-2-enoate
SMILESCCCCOC(=O)C(C)=CO
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)7(2)6-9/h6,9H,3-5H2,1-2H3
InChIKeyLDNQJFRHFLTAHA-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds4

About butyl 3-hydroxy-2-methylprop-2-enoate

butyl 3-hydroxy-2-methylprop-2-enoate (PubChem CID 141127491) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butyl 3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-2-methylprop-2-enoate
PubChem CID141127491
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutyl 3-hydroxy-2-methylprop-2-enoate
SMILESCCCCOC(=O)C(C)=CO
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)7(2)6-9/h6,9H,3-5H2,1-2H3
InChIKeyLDNQJFRHFLTAHA-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
CID 162313802
12-aminododecyl 3-hydroxy-2-methylprop-2-enoate
CID 175402225
butyl (E)-2-methyl-3-trimethylsilylprop-2-enoate
CID 142685966
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
undecyl (E)-2-methylbut-2-enoate
CID 91701896
CID 159328585
CID 159328585
CID 87429945
CID 87429945
CID 159701402
CID 159701402
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
CID 140545371

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of butyl 3-hydroxy-2-methylprop-2-enoate (CID 141127491) is butyl 3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for butyl 3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for butyl 3-hydroxy-2-methylprop-2-enoate is CCCCOC(=O)C(C)=CO.
What is the InChIKey of butyl 3-hydroxy-2-methylprop-2-enoate?
The InChIKey is LDNQJFRHFLTAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-11-8(10)7(2)6-9/h6,9H,3-5H2,1-2H3.
What are the key properties of butyl 3-hydroxy-2-methylprop-2-enoate?
butyl 3-hydroxy-2-methylprop-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 141127491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).