methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate

C11H10O3 — CID 141035179

IUPACmethyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate
SMILESCOC(=O)C=CC1C=CC=CC1=C=O
InChIInChI=1S/C11H10O3/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h2-7,9H,1H3
InChIKeyIYHYUQAHRHHOPK-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.22
Rot. Bonds2

About methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate

methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate (PubChem CID 141035179) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate
PubChem CID141035179
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namemethyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate
SMILESCOC(=O)C=CC1C=CC=CC1=C=O
InChIInChI=1S/C11H10O3/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h2-7,9H,1H3
InChIKeyIYHYUQAHRHHOPK-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 141104041
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid
CID 141076156
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
CID 160615105
CID 160615105
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546
methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate
CID 10561730
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
methyl (E)-3-(oxepin-4-yl)prop-2-enoate
CID 134915273
4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate?
The IUPAC name of methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate (CID 141035179) is methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate is COC(=O)C=CC1C=CC=CC1=C=O.
What is the InChIKey of methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate?
The InChIKey is IYHYUQAHRHHOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h2-7,9H,1H3.
What are the key properties of methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate?
methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate has a molecular weight of 190.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 141035179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).