diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate

C20H28O5 — CID 135072956

IUPACdiethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C=CC(C)(C)C)(Cc1ccco1)C(=O)OCC
InChIInChI=1S/C20H28O5/c1-6-23-17(21)20(18(22)24-7-2,15-16-11-10-14-25-16)13-9-8-12-19(3,4)5/h9-12,14H,6-7,13,15H2,1-5H3
InChIKeyUSGBQOBTDNHMHF-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.08
Rot. Bonds8

About diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate

diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate (PubChem CID 135072956) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate
PubChem CID135072956
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namediethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C=CC(C)(C)C)(Cc1ccco1)C(=O)OCC
InChIInChI=1S/C20H28O5/c1-6-23-17(21)20(18(22)24-7-2,15-16-11-10-14-25-16)13-9-8-12-19(3,4)5/h9-12,14H,6-7,13,15H2,1-5H3
InChIKeyUSGBQOBTDNHMHF-UHFFFAOYSA-N
XLogP4.08
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.08
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-(furan-2-ylmethyl)-2-(2-methylpropyl)propanedioate
CID 103972769
ethyl 2-(2,5-difluorophenyl)-3-(furan-2-yl)-2-methylpropanoate
CID 117048556
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305
diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate
CID 11347762
3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 62997938
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
2-bromo-3-(furan-2-yl)-2-methylpropanoic acid
CID 67609490
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
ethyl 2-(furan-2-ylmethylsulfonyl)acetate
CID 15626811
ethyl (E)-2-cyano-4-(furan-2-yl)but-2-enoate
CID 14063709

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate (CID 135072956) is diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate is CCOC(=O)C(CC=C=CC(C)(C)C)(Cc1ccco1)C(=O)OCC.
What is the InChIKey of diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate?
The InChIKey is USGBQOBTDNHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-23-17(21)20(18(22)24-7-2,15-16-11-10-14-25-16)13-9-8-12-19(3,4)5/h9-12,14H,6-7,13,15H2,1-5H3.
What are the key properties of diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate?
diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate has a molecular weight of 348.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(furan-2-ylmethyl)propanedioate is sourced from PubChem (CID 135072956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).