methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate

C11H12O5 — CID 10013857

IUPACmethyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
SMILESC/C=C(\C=O)C1CC(=O)OC=C1C(=O)OC
InChIInChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+
InChIKeyTXTINTVPMBCGKO-XVNBXDOJSA-N
MW224.21 g/mol
LogP0.75
Rot. Bonds3

About methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate

methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate (PubChem CID 10013857) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
PubChem CID10013857
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
SMILESC/C=C(\C=O)C1CC(=O)OC=C1C(=O)OC
InChIInChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+
InChIKeyTXTINTVPMBCGKO-XVNBXDOJSA-N
XLogP0.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate with MolForge

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Related Compounds

Methyl (4S)-4-((1E)-1-formyl-1-propen-1-yl)-3,4-dihydro-2-oxo-2H-pyran-5-carboxylate
CID 20054903
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
Jasminanhydride
CID 16750859
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 163195358
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
Verbeofflin I
CID 101875571
Nuzhenal A
CID 56931976
(e)-Dimethyl 2-ethylidene-3-methylpentanedioate
CID 12716291
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate (CID 10013857) is methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate is C/C=C(\C=O)C1CC(=O)OC=C1C(=O)OC.
What is the InChIKey of methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate?
The InChIKey is TXTINTVPMBCGKO-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+.
What are the key properties of methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate?
methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 10013857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).