diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate

C22H28O8 — CID 15429966

IUPACdiethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C2CC3C(=C(C(=O)OCC)C(=O)OCC)C2CC13
InChIInChI=1S/C22H28O8/c1-5-27-19(23)17(20(24)28-6-2)15-11-9-13-12(15)10-14(11)16(13)18(21(25)29-7-3)22(26)30-8-4/h11-14H,5-10H2,1-4H3
InChIKeyOMTPVJMKONUVJC-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.12
Rot. Bonds8

About diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate

diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate (PubChem CID 15429966) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate
PubChem CID15429966
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Namediethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C2CC3C(=C(C(=O)OCC)C(=O)OCC)C2CC13
InChIInChI=1S/C22H28O8/c1-5-27-19(23)17(20(24)28-6-2)15-11-9-13-12(15)10-14(11)16(13)18(21(25)29-7-3)22(26)30-8-4/h11-14H,5-10H2,1-4H3
InChIKeyOMTPVJMKONUVJC-UHFFFAOYSA-N
XLogP2.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate?
The IUPAC name of diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate (CID 15429966) is diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate.
What is the SMILES notation for diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate?
The canonical SMILES for diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1C2CC3C(=C(C(=O)OCC)C(=O)OCC)C2CC13.
What is the InChIKey of diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate?
The InChIKey is OMTPVJMKONUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-5-27-19(23)17(20(24)28-6-2)15-11-9-13-12(15)10-14(11)16(13)18(21(25)29-7-3)22(26)30-8-4/h11-14H,5-10H2,1-4H3.
What are the key properties of diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate?
diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate has a molecular weight of 420.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-2-tricyclo[3.3.0.03,7]octanylidene]propanedioate is sourced from PubChem (CID 15429966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).