ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate

C14H18O4 — CID 86725225

IUPACethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)(C)O)c(O)c1
InChIInChI=1S/C14H18O4/c1-4-18-13(16)8-6-10-5-7-11(12(15)9-10)14(2,3)17/h5-9,15,17H,4H2,1-3H3/b8-6+
InChIKeyMGGHCRWXPPYWLD-SOFGYWHQSA-N
MW250.29 g/mol
LogP2.20
Rot. Bonds4

About ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate

ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate (PubChem CID 86725225) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate
PubChem CID86725225
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)(C)O)c(O)c1
InChIInChI=1S/C14H18O4/c1-4-18-13(16)8-6-10-5-7-11(12(15)9-10)14(2,3)17/h5-9,15,17H,4H2,1-3H3/b8-6+
InChIKeyMGGHCRWXPPYWLD-SOFGYWHQSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl 3-[3-hydroxy-4-(methoxycarbamoyl)phenyl]prop-2-enoate
CID 123686299
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate (CID 86725225) is ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(C)(C)O)c(O)c1.
What is the InChIKey of ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate?
The InChIKey is MGGHCRWXPPYWLD-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-18-13(16)8-6-10-5-7-11(12(15)9-10)14(2,3)17/h5-9,15,17H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 86725225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).