diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate

C18H24O5 — CID 11347762

IUPACdiethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate
SMILESC=C=CC(C)(CCc1ccco1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O5/c1-5-11-18(4,12-10-14-9-8-13-23-14)15(16(19)21-6-2)17(20)22-7-3/h8-9,11,13,15H,1,6-7,10,12H2,2-4H3
InChIKeyQSXBHUCSDHLHHF-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.30
Rot. Bonds9

About diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate

diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate (PubChem CID 11347762) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate
PubChem CID11347762
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namediethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate
SMILESC=C=CC(C)(CCc1ccco1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O5/c1-5-11-18(4,12-10-14-9-8-13-23-14)15(16(19)21-6-2)17(20)22-7-3/h8-9,11,13,15H,1,6-7,10,12H2,2-4H3
InChIKeyQSXBHUCSDHLHHF-UHFFFAOYSA-N
XLogP3.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate?
The IUPAC name of diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate (CID 11347762) is diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate is C=C=CC(C)(CCc1ccco1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate?
The InChIKey is QSXBHUCSDHLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-11-18(4,12-10-14-9-8-13-23-14)15(16(19)21-6-2)17(20)22-7-3/h8-9,11,13,15H,1,6-7,10,12H2,2-4H3.
What are the key properties of diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate?
diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate has a molecular weight of 320.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(furan-2-yl)-3-methylhexa-4,5-dien-3-yl]propanedioate is sourced from PubChem (CID 11347762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).