(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane

C13H17ClO2 — CID 143997241

IUPAC(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
SMILESC=C/C=c1/oc(=O)cc(CCl)/c1=C/C.CC
InChIInChI=1S/C11H11ClO2.C2H6/c1-3-5-10-9(4-2)8(7-12)6-11(13)14-10;1-2/h3-6H,1,7H2,2H3;1-2H3/b9-4-,10-5+;
InChIKeyDDUVZHJEWFMTAT-VFDUGZRRSA-N
MW240.73 g/mol
LogP2.17
Rot. Bonds2

About (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane

(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane (PubChem CID 143997241) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane.

Molecular Properties

Compound Name(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
PubChem CID143997241
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
SMILESC=C/C=c1/oc(=O)cc(CCl)/c1=C/C.CC
InChIInChI=1S/C11H11ClO2.C2H6/c1-3-5-10-9(4-2)8(7-12)6-11(13)14-10;1-2/h3-6H,1,7H2,2H3;1-2H3/b9-4-,10-5+;
InChIKeyDDUVZHJEWFMTAT-VFDUGZRRSA-N
XLogP2.17
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
6-(3-Chloropropyl)pyran-2-one
CID 10986753
4-(3-Chloropropyl)-5,6-dipropylpyran-2-one
CID 15892813
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
6-Butylidene-5-ethylidene-4-methylpyran-2-one
CID 123623009
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
(5Z,6E)-6-ethylidene-4-methyl-5-prop-2-enylidenepyran-2-one
CID 141964155
6-chloro-4-methyl-8H-cyclohepta[b]pyran-2-one
CID 143310055
4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one
CID 144983843
Methyl 4-chloro-2-methylcyclohexa-1,5-diene-1-carboxylate
CID 167039134
(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
CID 11332906

Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane?
The IUPAC name of (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane (CID 143997241) is (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane.
What is the SMILES notation for (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane?
The canonical SMILES for (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane is C=C/C=c1/oc(=O)cc(CCl)/c1=C/C.CC.
What is the InChIKey of (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane?
The InChIKey is DDUVZHJEWFMTAT-VFDUGZRRSA-N. The full InChI is InChI=1S/C11H11ClO2.C2H6/c1-3-5-10-9(4-2)8(7-12)6-11(13)14-10;1-2/h3-6H,1,7H2,2H3;1-2H3/b9-4-,10-5+;.
What are the key properties of (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane?
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane has a molecular weight of 240.73 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane is sourced from PubChem (CID 143997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).