methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate

C11H14O4 — CID 170920133

IUPACmethyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1C=CC(=O)C(OC)C1
InChIInChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-6,8,10H,7H2,1-2H3
InChIKeyXWTRBUGPLFLYFE-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.88
Rot. Bonds3

About methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate

methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate (PubChem CID 170920133) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
PubChem CID170920133
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1C=CC(=O)C(OC)C1
InChIInChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-6,8,10H,7H2,1-2H3
InChIKeyXWTRBUGPLFLYFE-UHFFFAOYSA-N
XLogP0.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
CID 162914739
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
CID 162914740
CID 53980891
CID 53980891
2-methyl-3-(5-oxo-2H-pyran-2-yl)propanal
CID 44351567
2-methyl-3-(6-methyl-5-oxo-2H-pyran-2-yl)propanal
CID 44351602
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
(2R)-2-(2-methylpropyl)-2,3-dihydropyran-6-one
CID 134967150
[(1S,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135025587
[(1R,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135043919
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
Trichodermester B
CID 170988642
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate (CID 170920133) is methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate is COC(=O)C=CC1C=CC(=O)C(OC)C1.
What is the InChIKey of methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The InChIKey is XWTRBUGPLFLYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-6,8,10H,7H2,1-2H3.
What are the key properties of methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 170920133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).