(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen

C82H82O19 — CID 158599017

IUPAC(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen
SMILESCC(=O)CCC(=O)/C=C/c1ccco1.CC(=O)CCC(C)=O.CC1=CC(=O)/C(=C/c2ccco2)C1.CC1=CC(=O)CC1.O=C(/C=C/c1ccco1)CCC(=O)/C=C/c1ccco1.O=C1C=C(/C=C\c2ccco2)C/C1=C\c1ccco1.O=C1C=C(/C=C\c2ccco2)CC1.O=Cc1ccco1.[H][H]
InChIInChI=1S/C16H14O4.C16H12O3.C11H12O3.2C11H10O2.C6H10O2.C6H8O.C5H4O2.H2/c17-13(7-9-15-3-1-11-19-15)5-6-14(18)8-10-16-4-2-12-20-16;17-16-10-12(5-6-14-3-1-7-18-14)9-13(16)11-15-4-2-8-19-15;1-9(12)4-5-10(13)6-7-11-3-2-8-14-11;1-8-5-9(11(12)6-8)7-10-3-2-4-13-10;12-10-5-3-9(8-10)4-6-11-2-1-7-13-11;1-5(7)3-4-6(2)8;1-5-2-3-6(7)4-5;6-4-5-2-1-3-7-5;/h1-4,7-12H,5-6H2;1-8,10-11H,9H2;2-3,6-8H,4-5H2,1H3;2-4,6-7H,5H2,1H3;1-2,4,6-8H,3,5H2;3-4H2,1-2H3;4H,2-3H2,1H3;1-4H;1H/b9-7+,10-8+;6-5-,13-11+;7-6+;9-7+;6-4-;;;;
InChIKeyHVJXWCNWBYYLIQ-PZMBDYLDSA-N
MW1371.54 g/mol
LogP18.36
Rot. Bonds22

About (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen

(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen (PubChem CID 158599017) has the molecular formula C82H82O19 and a molecular weight of 1371.54 g/mol. Its IUPAC name is (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen
PubChem CID158599017
Molecular FormulaC82H82O19
Molecular Weight1371.54 g/mol
Exact Mass1370.55
IUPAC Name(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen
SMILESCC(=O)CCC(=O)/C=C/c1ccco1.CC(=O)CCC(C)=O.CC1=CC(=O)/C(=C/c2ccco2)C1.CC1=CC(=O)CC1.O=C(/C=C/c1ccco1)CCC(=O)/C=C/c1ccco1.O=C1C=C(/C=C\c2ccco2)C/C1=C\c1ccco1.O=C1C=C(/C=C\c2ccco2)CC1.O=Cc1ccco1.[H][H]
InChIInChI=1S/C16H14O4.C16H12O3.C11H12O3.2C11H10O2.C6H10O2.C6H8O.C5H4O2.H2/c17-13(7-9-15-3-1-11-19-15)5-6-14(18)8-10-16-4-2-12-20-16;17-16-10-12(5-6-14-3-1-7-18-14)9-13(16)11-15-4-2-8-19-15;1-9(12)4-5-10(13)6-7-11-3-2-8-14-11;1-8-5-9(11(12)6-8)7-10-3-2-4-13-10;12-10-5-3-9(8-10)4-6-11-2-1-7-13-11;1-5(7)3-4-6(2)8;1-5-2-3-6(7)4-5;6-4-5-2-1-3-7-5;/h1-4,7-12H,5-6H2;1-8,10-11H,9H2;2-3,6-8H,4-5H2,1H3;2-4,6-7H,5H2,1H3;1-2,4,6-8H,3,5H2;3-4H2,1-2H3;4H,2-3H2,1H3;1-4H;1H/b9-7+,10-8+;6-5-,13-11+;7-6+;9-7+;6-4-;;;;
InChIKeyHVJXWCNWBYYLIQ-PZMBDYLDSA-N
XLogP18.36
TPSA292.89 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.54
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen with MolForge

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Related Compounds

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formaldehyde;furan-2-carbaldehyde;propan-2-one
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(E)-1-amino-4-(furan-2-yl)but-3-en-2-one
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furan-2-carbaldehyde
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(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
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CID 174724529
CID 175710332
CID 175710332
azane;furan-2-carbaldehyde
CID 19372392
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Frequently Asked Questions

What is the IUPAC name of (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen?
The IUPAC name of (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen (CID 158599017) is (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen.
What is the SMILES notation for (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen?
The canonical SMILES for (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen is CC(=O)CCC(=O)/C=C/c1ccco1.CC(=O)CCC(C)=O.CC1=CC(=O)/C(=C/c2ccco2)C1.CC1=CC(=O)CC1.O=C(/C=C/c1ccco1)CCC(=O)/C=C/c1ccco1.O=C1C=C(/C=C\c2ccco2)C/C1=C\c1ccco1.O=C1C=C(/C=C\c2ccco2)CC1.O=Cc1ccco1.[H][H].
What is the InChIKey of (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen?
The InChIKey is HVJXWCNWBYYLIQ-PZMBDYLDSA-N. The full InChI is InChI=1S/C16H14O4.C16H12O3.C11H12O3.2C11H10O2.C6H10O2.C6H8O.C5H4O2.H2/c17-13(7-9-15-3-1-11-19-15)5-6-14(18)8-10-16-4-2-12-20-16;17-16-10-12(5-6-14-3-1-7-18-14)9-13(16)11-15-4-2-8-19-15;1-9(12)4-5-10(13)6-7-11-3-2-8-14-11;1-8-5-9(11(12)6-8)7-10-3-2-4-13-10;12-10-5-3-9(8-10)4-6-11-2-1-7-13-11;1-5(7)3-4-6(2)8;1-5-2-3-6(7)4-5;6-4-5-2-1-3-7-5;/h1-4,7-12H,5-6H2;1-8,10-11H,9H2;2-3,6-8H,4-5H2,1H3;2-4,6-7H,5H2,1H3;1-2,4,6-8H,3,5H2;3-4H2,1-2H3;4H,2-3H2,1H3;1-4H;1H/b9-7+,10-8+;6-5-,13-11+;7-6+;9-7+;6-4-;;;;.
What are the key properties of (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen?
(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen has a molecular weight of 1371.54 g/mol, XLogP of 18.36, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 158599017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).