ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate

C11H14O4 — CID 57152833

IUPACethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1C=CC(O)C(=O)C1
InChIInChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-6,8-9,12H,2,7H2,1H3
InChIKeyQXMDWZIAXKJUSN-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.61
Rot. Bonds3

About ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate

ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate (PubChem CID 57152833) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
PubChem CID57152833
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1C=CC(O)C(=O)C1
InChIInChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-6,8-9,12H,2,7H2,1H3
InChIKeyQXMDWZIAXKJUSN-UHFFFAOYSA-N
XLogP0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70577811
ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate
CID 7925521
ethyl (Z)-3-[(3S,4R)-3,4-difluorocyclopenten-1-yl]prop-2-enoate
CID 70806815
ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate
CID 177404190

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate (CID 57152833) is ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate is CCOC(=O)C=CC1C=CC(O)C(=O)C1.
What is the InChIKey of ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate?
The InChIKey is QXMDWZIAXKJUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-6,8-9,12H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate?
ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 57152833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).