(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate

C12H14O3 — CID 174714614

IUPAC(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1ccc(O)cc1)C(C)C
InChIInChI=1S/C12H14O3/c1-8(2)9(3)12(14)15-11-6-4-10(13)5-7-11/h4-8,13H,3H2,1-2H3
InChIKeyWHUXBXOTQZWBSP-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.51
Rot. Bonds3

About (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate

(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate (PubChem CID 174714614) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate
PubChem CID174714614
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1ccc(O)cc1)C(C)C
InChIInChI=1S/C12H14O3/c1-8(2)9(3)12(14)15-11-6-4-10(13)5-7-11/h4-8,13H,3H2,1-2H3
InChIKeyWHUXBXOTQZWBSP-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate?
The IUPAC name of (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate (CID 174714614) is (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate?
The canonical SMILES for (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate is C=C(C(=O)Oc1ccc(O)cc1)C(C)C.
What is the InChIKey of (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate?
The InChIKey is WHUXBXOTQZWBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)9(3)12(14)15-11-6-4-10(13)5-7-11/h4-8,13H,3H2,1-2H3.
What are the key properties of (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate?
(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate has a molecular weight of 206.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 174714614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).