methyl 4-hydroxy-3-methyl-2-methylidenebutanoate

C7H12O3 — CID 10558739

IUPACmethyl 4-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)CO
InChIInChI=1S/C7H12O3/c1-5(4-8)6(2)7(9)10-3/h5,8H,2,4H2,1,3H3
InChIKeySQYGULMFDBNDHS-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.34
Rot. Bonds3

About methyl 4-hydroxy-3-methyl-2-methylidenebutanoate

methyl 4-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 10558739) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methyl-2-methylidenebutanoate
PubChem CID10558739
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 4-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)CO
InChIInChI=1S/C7H12O3/c1-5(4-8)6(2)7(9)10-3/h5,8H,2,4H2,1,3H3
InChIKeySQYGULMFDBNDHS-UHFFFAOYSA-N
XLogP0.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of methyl 4-hydroxy-3-methyl-2-methylidenebutanoate (CID 10558739) is methyl 4-hydroxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-hydroxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for methyl 4-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OC)C(C)CO.
What is the InChIKey of methyl 4-hydroxy-3-methyl-2-methylidenebutanoate?
The InChIKey is SQYGULMFDBNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(4-8)6(2)7(9)10-3/h5,8H,2,4H2,1,3H3.
What are the key properties of methyl 4-hydroxy-3-methyl-2-methylidenebutanoate?
methyl 4-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 144.17 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 10558739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).