diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate

C28H34O6 — CID 67732818

IUPACdiethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate
SMILESCCOC(=O)C(=CC1=CCC(=O)C=C1)CCCCCCC(=CC1=CCC(=O)C=C1)C(=O)OCC
InChIInChI=1S/C28H34O6/c1-3-33-27(31)23(19-21-11-15-25(29)16-12-21)9-7-5-6-8-10-24(28(32)34-4-2)20-22-13-17-26(30)18-14-22/h11-15,17,19-20H,3-10,16,18H2,1-2H3
InChIKeyORELMOYBIMDMSL-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.22
Rot. Bonds13

About diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate

diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate (PubChem CID 67732818) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate.

Molecular Properties

Compound Namediethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate
PubChem CID67732818
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Namediethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate
SMILESCCOC(=O)C(=CC1=CCC(=O)C=C1)CCCCCCC(=CC1=CCC(=O)C=C1)C(=O)OCC
InChIInChI=1S/C28H34O6/c1-3-33-27(31)23(19-21-11-15-25(29)16-12-21)9-7-5-6-8-10-24(28(32)34-4-2)20-22-13-17-26(30)18-14-22/h11-15,17,19-20H,3-10,16,18H2,1-2H3
InChIKeyORELMOYBIMDMSL-UHFFFAOYSA-N
XLogP5.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate?
The IUPAC name of diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate (CID 67732818) is diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate.
What is the SMILES notation for diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate?
The canonical SMILES for diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate is CCOC(=O)C(=CC1=CCC(=O)C=C1)CCCCCCC(=CC1=CCC(=O)C=C1)C(=O)OCC.
What is the InChIKey of diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate?
The InChIKey is ORELMOYBIMDMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-3-33-27(31)23(19-21-11-15-25(29)16-12-21)9-7-5-6-8-10-24(28(32)34-4-2)20-22-13-17-26(30)18-14-22/h11-15,17,19-20H,3-10,16,18H2,1-2H3.
What are the key properties of diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate?
diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate has a molecular weight of 466.57 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate is sourced from PubChem (CID 67732818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).