dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate

C12H14O5 — CID 13217837

IUPACdimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate
SMILESC=CC(c1ccco1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H14O5/c1-4-8(9-6-5-7-17-9)10(11(13)15-2)12(14)16-3/h4-8,10H,1H2,2-3H3
InChIKeyAFFXYHLJFMOQTB-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.51
Rot. Bonds5

About dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate

dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate (PubChem CID 13217837) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate
PubChem CID13217837
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate
SMILESC=CC(c1ccco1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H14O5/c1-4-8(9-6-5-7-17-9)10(11(13)15-2)12(14)16-3/h4-8,10H,1H2,2-3H3
InChIKeyAFFXYHLJFMOQTB-UHFFFAOYSA-N
XLogP1.51
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(furan-2-yl)-2-methoxyacetate
CID 173192079
methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate
CID 146162095
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CID 638407
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
methyl 2-[[(1R)-1-(furan-2-yl)ethyl]amino]butanoate
CID 115353555
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
(1S)-1-(furan-2-yl)prop-2-en-1-amine;hydrochloride
CID 171231702
methyl (2R,3R)-2-benzamido-3-(furan-2-yl)-2-methylpent-4-enoate
CID 101185727
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449
1-(furan-2-yl)propyl prop-2-enoate
CID 140979889
2-(furan-2-yl)-3-methylbutanal
CID 579273

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate (CID 13217837) is dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate is C=CC(c1ccco1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate?
The InChIKey is AFFXYHLJFMOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-8(9-6-5-7-17-9)10(11(13)15-2)12(14)16-3/h4-8,10H,1H2,2-3H3.
What are the key properties of dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate?
dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate has a molecular weight of 238.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate is sourced from PubChem (CID 13217837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).