dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate

C10H12O6 — CID 10036711

IUPACdimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1=CC(=O)OC1)C(=O)OC
InChIInChI=1S/C10H12O6/c1-14-9(12)7(10(13)15-2)3-6-4-8(11)16-5-6/h4,7H,3,5H2,1-2H3
InChIKeyXPJSTCIVHDOWFP-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.18
Rot. Bonds4

About dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate

dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate (PubChem CID 10036711) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
PubChem CID10036711
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1=CC(=O)OC1)C(=O)OC
InChIInChI=1S/C10H12O6/c1-14-9(12)7(10(13)15-2)3-6-4-8(11)16-5-6/h4,7H,3,5H2,1-2H3
InChIKeyXPJSTCIVHDOWFP-UHFFFAOYSA-N
XLogP-0.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Vibralactone L
CID 131849277
Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
CID 102343717
4-(1-Carboxyethyl)-3-methylbut-2-ene-4-olide
CID 129717696
triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 134964297
triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
CID 134979806
1-O-ethyl 3-O-methyl (3R)-cyclobutene-1,3-dicarboxylate
CID 135075371
ethyl 5-methyl-2-[(5-oxo-2H-uran-3-yl)methyl]hex-4-enoate
CID 163066196
3,7-Octadiene-1,1,8-tricarboxylic acid, 3,7-dimethyl-, trimethyl ester, (E,E)-
CID 5370005
1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
CID 11564753

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate (CID 10036711) is dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate is COC(=O)C(CC1=CC(=O)OC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The InChIKey is XPJSTCIVHDOWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-9(12)7(10(13)15-2)3-6-4-8(11)16-5-6/h4,7H,3,5H2,1-2H3.
What are the key properties of dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate has a molecular weight of 228.20 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate is sourced from PubChem (CID 10036711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).