dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate

C11H14O5 — CID 15324934

IUPACdimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1occc1C)C(=O)OC
InChIInChI=1S/C11H14O5/c1-7-4-5-16-9(7)6-8(10(12)14-2)11(13)15-3/h4-5,8H,6H2,1-3H3
InChIKeyYRBYUWWHSXBFCA-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.09
Rot. Bonds4

About dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate

dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate (PubChem CID 15324934) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate
PubChem CID15324934
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1occc1C)C(=O)OC
InChIInChI=1S/C11H14O5/c1-7-4-5-16-9(7)6-8(10(12)14-2)11(13)15-3/h4-5,8H,6H2,1-3H3
InChIKeyYRBYUWWHSXBFCA-UHFFFAOYSA-N
XLogP1.09
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
methyl 2-methyl-3-[methyl-(3-methylfuran-2-carbonyl)amino]propanoate
CID 55008207
3-methyl-2-[(3-methylfuran-2-yl)methylamino]butanamide
CID 103699283
methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate
CID 75501532
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
2-ethyl-3-methylfuran;methane
CID 160795170
(2R)-3,3,3-trifluoro-2-methoxy-N-[(2S)-2-methyl-3-(3-methylfuran-2-yl)propyl]-2-phenylpropanamide
CID 10690435
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
N-hydroxy-1-(3-methylfuran-2-yl)methanesulfonamide
CID 138628454

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate (CID 15324934) is dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate is COC(=O)C(Cc1occc1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate?
The InChIKey is YRBYUWWHSXBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7-4-5-16-9(7)6-8(10(12)14-2)11(13)15-3/h4-5,8H,6H2,1-3H3.
What are the key properties of dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate?
dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate has a molecular weight of 226.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-methylfuran-2-yl)methyl]propanedioate is sourced from PubChem (CID 15324934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).