diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate

C20H28O8 — CID 71377449

IUPACdiethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CCC(=C(C(=O)OCC)C(=O)OCC)CC1
InChIInChI=1S/C20H28O8/c1-5-25-17(21)15(18(22)26-6-2)13-9-11-14(12-10-13)16(19(23)27-7-3)20(24)28-8-4/h5-12H2,1-4H3
InChIKeyLFGSIBGGLZEFFI-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.41
Rot. Bonds8

About diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate

diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate (PubChem CID 71377449) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate
PubChem CID71377449
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Namediethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CCC(=C(C(=O)OCC)C(=O)OCC)CC1
InChIInChI=1S/C20H28O8/c1-5-25-17(21)15(18(22)26-6-2)13-9-11-14(12-10-13)16(19(23)27-7-3)20(24)28-8-4/h5-12H2,1-4H3
InChIKeyLFGSIBGGLZEFFI-UHFFFAOYSA-N
XLogP2.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-pentadecan-2-ylidenepropanedioate
CID 56673448
Diethyl 2-hexadecan-2-ylidenepropanedioate
CID 56676755
Diethyl 2-heptylidenepropanedioate
CID 348771
Ethyl 2-cyclohexylidenepropanoate
CID 12532726
2-Cyclohexylidene-malonic acid dimethyl ester
CID 13299147
Diethyl hexylidenepropanedioate
CID 348770
Diethyl cyclohexylidenepropanedioate
CID 276534
1,3-Diethyl 2-cyclopentylidenepropanedioate
CID 4076271
Diethyl (1-methylpentylidene)malonate
CID 15257125
Diethyl pentan-2-ylidenepropanedioate
CID 278971
Diethyl 2-butan-2-ylidenepropanedioate
CID 348768
Diethyl pentylidenemalonate
CID 642312

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate?
The IUPAC name of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate (CID 71377449) is diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate.
What is the SMILES notation for diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate?
The canonical SMILES for diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1CCC(=C(C(=O)OCC)C(=O)OCC)CC1.
What is the InChIKey of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate?
The InChIKey is LFGSIBGGLZEFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-5-25-17(21)15(18(22)26-6-2)13-9-11-14(12-10-13)16(19(23)27-7-3)20(24)28-8-4/h5-12H2,1-4H3.
What are the key properties of diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate?
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate has a molecular weight of 396.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexylidene]propanedioate is sourced from PubChem (CID 71377449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).