(2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one

C20H18O3 — CID 5392242

IUPAC(2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one
SMILESO=C1/C(=C/C=C/c2ccco2)CCC/C1=C\C=C\c1ccco1
InChIInChI=1S/C20H18O3/c21-20-16(8-2-10-18-12-4-14-22-18)6-1-7-17(20)9-3-11-19-13-5-15-23-19/h2-5,8-15H,1,6-7H2/b10-2+,11-3+,16-8+,17-9+
InChIKeySHPLADCLSRWYLI-ZOFYMTOZSA-N
MW306.36 g/mol
LogP5.20
Rot. Bonds4

About (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one (PubChem CID 5392242) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one
PubChem CID5392242
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one
SMILESO=C1/C(=C/C=C/c2ccco2)CCC/C1=C\C=C\c1ccco1
InChIInChI=1S/C20H18O3/c21-20-16(8-2-10-18-12-4-14-22-18)6-1-7-17(20)9-3-11-19-13-5-15-23-19/h2-5,8-15H,1,6-7H2/b10-2+,11-3+,16-8+,17-9+
InChIKeySHPLADCLSRWYLI-ZOFYMTOZSA-N
XLogP5.20
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one (CID 5392242) is (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one is O=C1/C(=C/C=C/c2ccco2)CCC/C1=C\C=C\c1ccco1.
What is the InChIKey of (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one?
The InChIKey is SHPLADCLSRWYLI-ZOFYMTOZSA-N. The full InChI is InChI=1S/C20H18O3/c21-20-16(8-2-10-18-12-4-14-22-18)6-1-7-17(20)9-3-11-19-13-5-15-23-19/h2-5,8-15H,1,6-7H2/b10-2+,11-3+,16-8+,17-9+.
What are the key properties of (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one has a molecular weight of 306.36 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(E)-3-(furan-2-yl)prop-2-enylidene]cyclohexan-1-one is sourced from PubChem (CID 5392242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).