ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate

C14H18O4 — CID 170923420

IUPACethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C14H18O4/c1-4-17-14(16)9-13(15)11-6-5-7-12(8-11)18-10(2)3/h5-10,15H,4H2,1-3H3
InChIKeyKOKPVJNZFZIHIK-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.94
Rot. Bonds5

About ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate

ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 170923420) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID170923420
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C14H18O4/c1-4-17-14(16)9-13(15)11-6-5-7-12(8-11)18-10(2)3/h5-10,15H,4H2,1-3H3
InChIKeyKOKPVJNZFZIHIK-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one
CID 103458915
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 7147454
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
ethyl (Z)-4-methyl-3-(3-methylphenyl)pent-2-enoate
CID 165351070
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate (CID 170923420) is ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate is CCOC(=O)C=C(O)c1cccc(OC(C)C)c1.
What is the InChIKey of ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is KOKPVJNZFZIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-17-14(16)9-13(15)11-6-5-7-12(8-11)18-10(2)3/h5-10,15H,4H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate?
ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 170923420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).