ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate

C9H10O4 — CID 13056247

IUPACethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(=O)C=C1C
InChIInChI=1S/C9H10O4/c1-3-12-8(10)5-7-6(2)4-9(11)13-7/h4-5H,3H2,1-2H3/b7-5-
InChIKeyXXRSWZGAYVALAN-ALCCZGGFSA-N
MW182.17 g/mol
LogP0.94
Rot. Bonds2

About ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate

ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate (PubChem CID 13056247) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
PubChem CID13056247
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Nameethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(=O)C=C1C
InChIInChI=1S/C9H10O4/c1-3-12-8(10)5-7-6(2)4-9(11)13-7/h4-5H,3H2,1-2H3/b7-5-
InChIKeyXXRSWZGAYVALAN-ALCCZGGFSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.94
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

(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
CID 100960526
(5Z)-5-(2,2-diethoxyethylidene)-4-methylfuran-2-one
CID 102286467
ethyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 54689438
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
CID 66552327
ethyl (2Z)-2-(4-bromo-3-phenylisochromen-1-ylidene)acetate
CID 177388598
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl (2E)-2-[3,5-bis(trimethylsilyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 11186348
ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate
CID 102337765
3-methylfuran-2,5-dione;propane
CID 175032922
(2E)-2-(3-hydroxy-5-oxofuran-2-ylidene)acetic acid
CID 90472852
ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate
CID 177403527

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate (CID 13056247) is ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate is CCOC(=O)/C=C1\OC(=O)C=C1C.
What is the InChIKey of ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate?
The InChIKey is XXRSWZGAYVALAN-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-12-8(10)5-7-6(2)4-9(11)13-7/h4-5H,3H2,1-2H3/b7-5-.
What are the key properties of ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate?
ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate has a molecular weight of 182.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 13056247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).