(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one

C11H11ClO2 — CID 138534904

IUPAC(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one
SMILESC=C/C=c1/oc(CCl)cc(=O)/c1=C/C
InChIInChI=1S/C11H11ClO2/c1-3-5-11-9(4-2)10(13)6-8(7-12)14-11/h3-6H,1,7H2,2H3/b9-4-,11-5+
InChIKeyCHQCUFLOTHEBPO-WNEGIOFOSA-N
MW210.66 g/mol
LogP1.15
Rot. Bonds2

About (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one

(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one (PubChem CID 138534904) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one.

Molecular Properties

Compound Name(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one
PubChem CID138534904
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one
SMILESC=C/C=c1/oc(CCl)cc(=O)/c1=C/C
InChIInChI=1S/C11H11ClO2/c1-3-5-11-9(4-2)10(13)6-8(7-12)14-11/h3-6H,1,7H2,2H3/b9-4-,11-5+
InChIKeyCHQCUFLOTHEBPO-WNEGIOFOSA-N
XLogP1.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one?
The IUPAC name of (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one (CID 138534904) is (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one.
What is the SMILES notation for (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one?
The canonical SMILES for (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one is C=C/C=c1/oc(CCl)cc(=O)/c1=C/C.
What is the InChIKey of (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one?
The InChIKey is CHQCUFLOTHEBPO-WNEGIOFOSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-3-5-11-9(4-2)10(13)6-8(7-12)14-11/h3-6H,1,7H2,2H3/b9-4-,11-5+.
What are the key properties of (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one?
(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one has a molecular weight of 210.66 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one is sourced from PubChem (CID 138534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).