(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione

C16H16O3 — CID 167530462

IUPAC(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione
SMILESO=C1O/C(=C/C2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C16H16O3/c17-15-12-8-4-5-9-13(12)16(18)19-14(15)10-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2/b14-10+
InChIKeyWJWIWSGHUIGCNR-GXDHUFHOSA-N
MW256.30 g/mol
LogP3.50
Rot. Bonds1

About (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione

(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione (PubChem CID 167530462) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione.

Molecular Properties

Compound Name(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione
PubChem CID167530462
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione
SMILESO=C1O/C(=C/C2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C16H16O3/c17-15-12-8-4-5-9-13(12)16(18)19-14(15)10-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2/b14-10+
InChIKeyWJWIWSGHUIGCNR-GXDHUFHOSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(cyclohexylmethylidene)chromen-4-one
CID 135076028
2-(cyclohexylmethylidene)-3,4-dihydronaphthalen-1-one
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6-(cyclohexylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 2737840
cyclopentane;3-(cyclopentylmethylidene)-1H-indol-2-one;iron(2+)
CID 154701298
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
3-(bromomethylidene)-2-benzofuran-1-one
CID 74390240
phenanthrene-9,10-dione
CID 6763
CID 87935990
CID 87935990
2-benzofuran-1,3-dione;oxolane
CID 158210256
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-cycloheptyloxynaphthalene-1,4-dione
CID 177248669

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione?
The IUPAC name of (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione (CID 167530462) is (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione.
What is the SMILES notation for (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione?
The canonical SMILES for (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione is O=C1O/C(=C/C2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione?
The InChIKey is WJWIWSGHUIGCNR-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H16O3/c17-15-12-8-4-5-9-13(12)16(18)19-14(15)10-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2/b14-10+.
What are the key properties of (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione?
(3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione has a molecular weight of 256.30 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyclohexylmethylidene)isochromene-1,4-dione is sourced from PubChem (CID 167530462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).