2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate

C11H11O3- — CID 131744273

IUPAC2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)[O-])C(O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3/c1-7-3-5-9(6-4-7)10(12)8(2)11(13)14/h3-6,10,12H,2H2,1H3,(H,13,14)/p-1
InChIKeyIWGQMFBKXMRSAO-UHFFFAOYSA-M
MW191.21 g/mol
LogP0.33
Rot. Bonds3

About 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate

2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate (PubChem CID 131744273) has the molecular formula C11H11O3- and a molecular weight of 191.21 g/mol. Its IUPAC name is 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
PubChem CID131744273
Molecular FormulaC11H11O3-
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)[O-])C(O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3/c1-7-3-5-9(6-4-7)10(12)8(2)11(13)14/h3-6,10,12H,2H2,1H3,(H,13,14)/p-1
InChIKeyIWGQMFBKXMRSAO-UHFFFAOYSA-M
XLogP0.33
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.33
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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Related Compounds

propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
CID 15507734
3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 71366896
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
[2-hydroxy-2-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 70388302
1-hydroxy-1-(4-methylphenyl)-3-phenylpropan-2-one
CID 3414619
potassium 1-(4-methylphenyl)ethenolate
CID 101141531
[hydroxy-(4-methylphenyl)methyl]phosphonic acid
CID 21265713
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
2-N,5-N-bis[2-hydroxy-2-(4-methylphenyl)ethyl]thiophene-2,5-dicarboxamide
CID 112827264
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
The IUPAC name of 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate (CID 131744273) is 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
The canonical SMILES for 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate is C=C(C(=O)[O-])C(O)c1ccc(C)cc1.
What is the InChIKey of 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
The InChIKey is IWGQMFBKXMRSAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O3/c1-7-3-5-9(6-4-7)10(12)8(2)11(13)14/h3-6,10,12H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate has a molecular weight of 191.21 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 131744273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).