diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate

C16H24O5 — CID 103972769

IUPACdiethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(Cc1ccco1)(CC(C)C)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-5-19-14(17)16(10-12(3)4,15(18)20-6-2)11-13-8-7-9-21-13/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeySNFAOBBXBWQSJI-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.98
Rot. Bonds8

About diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate

diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate (PubChem CID 103972769) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate
PubChem CID103972769
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(Cc1ccco1)(CC(C)C)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-5-19-14(17)16(10-12(3)4,15(18)20-6-2)11-13-8-7-9-21-13/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeySNFAOBBXBWQSJI-UHFFFAOYSA-N
XLogP2.98
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.98
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

diethyl 2-(furan-2-ylmethyl)-2-propylpropanedioate
CID 103972824
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate
CID 135072956
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972814
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
ethyl 2-(2,5-difluorophenyl)-3-(furan-2-yl)-2-methylpropanoate
CID 117048556
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate?
The IUPAC name of diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate (CID 103972769) is diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate is CCOC(=O)C(Cc1ccco1)(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate?
The InChIKey is SNFAOBBXBWQSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-19-14(17)16(10-12(3)4,15(18)20-6-2)11-13-8-7-9-21-13/h7-9,12H,5-6,10-11H2,1-4H3.
What are the key properties of diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate?
diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate has a molecular weight of 296.36 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 103972769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).