[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate

C18H14O8 — CID 102017126

IUPAC[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=C/C(=C/C=C2\C=C(OC(C)=O)C(=O)CC2=O)C(=O)CC1=O
InChIInChI=1S/C18H14O8/c1-9(19)25-17-5-11(13(21)7-15(17)23)3-4-12-6-18(26-10(2)20)16(24)8-14(12)22/h3-6H,7-8H2,1-2H3/b11-3-,12-4+
InChIKeyCPVWXWODQRNLMR-XPWJWFAVSA-N
MW358.30 g/mol
LogP0.82
Rot. Bonds3

About [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate

[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate (PubChem CID 102017126) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate
PubChem CID102017126
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=C/C(=C/C=C2\C=C(OC(C)=O)C(=O)CC2=O)C(=O)CC1=O
InChIInChI=1S/C18H14O8/c1-9(19)25-17-5-11(13(21)7-15(17)23)3-4-12-6-18(26-10(2)20)16(24)8-14(12)22/h3-6H,7-8H2,1-2H3/b11-3-,12-4+
InChIKeyCPVWXWODQRNLMR-XPWJWFAVSA-N
XLogP0.82
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate?
The IUPAC name of [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate (CID 102017126) is [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate.
What is the SMILES notation for [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate?
The canonical SMILES for [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate is CC(=O)OC1=C/C(=C/C=C2\C=C(OC(C)=O)C(=O)CC2=O)C(=O)CC1=O.
What is the InChIKey of [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate?
The InChIKey is CPVWXWODQRNLMR-XPWJWFAVSA-N. The full InChI is InChI=1S/C18H14O8/c1-9(19)25-17-5-11(13(21)7-15(17)23)3-4-12-6-18(26-10(2)20)16(24)8-14(12)22/h3-6H,7-8H2,1-2H3/b11-3-,12-4+.
What are the key properties of [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate?
[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate has a molecular weight of 358.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate is sourced from PubChem (CID 102017126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).