ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate

C9H13ClO2 — CID 143820417

IUPACethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate
SMILESC=C.C=C/C(=C\C)COC(=O)Cl
InChIInChI=1S/C7H9ClO2.C2H4/c1-3-6(4-2)5-10-7(8)9;1-2/h3-4H,1,5H2,2H3;1-2H2/b6-4+;
InChIKeyYTMOHGIAUFJVPQ-CVDVRWGVSA-N
MW188.65 g/mol
LogP3.30
Rot. Bonds3

About ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate

ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate (PubChem CID 143820417) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate.

Molecular Properties

Compound Nameethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate
PubChem CID143820417
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Nameethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate
SMILESC=C.C=C/C(=C\C)COC(=O)Cl
InChIInChI=1S/C7H9ClO2.C2H4/c1-3-6(4-2)5-10-7(8)9;1-2/h3-4H,1,5H2,2H3;1-2H2/b6-4+;
InChIKeyYTMOHGIAUFJVPQ-CVDVRWGVSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate?
The IUPAC name of ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate (CID 143820417) is ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate.
What is the SMILES notation for ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate?
The canonical SMILES for ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate is C=C.C=C/C(=C\C)COC(=O)Cl.
What is the InChIKey of ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate?
The InChIKey is YTMOHGIAUFJVPQ-CVDVRWGVSA-N. The full InChI is InChI=1S/C7H9ClO2.C2H4/c1-3-6(4-2)5-10-7(8)9;1-2/h3-4H,1,5H2,2H3;1-2H2/b6-4+;.
What are the key properties of ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate?
ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate has a molecular weight of 188.65 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[(E)-2-ethenylbut-2-enyl] carbonochloridate is sourced from PubChem (CID 143820417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).