(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one

C13H8Cl4O2 — CID 6312852

IUPAC(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one
SMILESO=C1C(Cl)=C(Cl)/C(=C2/OC3C4C=CC3C2C4)C1(Cl)Cl
InChIInChI=1S/C13H8Cl4O2/c14-8-7(13(16,17)12(18)9(8)15)11-6-3-4-1-2-5(6)10(4)19-11/h1-2,4-6,10H,3H2/b11-7-
InChIKeyDHGHRSVYGYDVCR-XFFZJAGNSA-N
MW338.02 g/mol
LogP3.91
Rot. Bonds

About (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one

(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one (PubChem CID 6312852) has the molecular formula C13H8Cl4O2 and a molecular weight of 338.02 g/mol. Its IUPAC name is (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one
PubChem CID6312852
Molecular FormulaC13H8Cl4O2
Molecular Weight338.02 g/mol
Exact Mass335.93
IUPAC Name(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one
SMILESO=C1C(Cl)=C(Cl)/C(=C2/OC3C4C=CC3C2C4)C1(Cl)Cl
InChIInChI=1S/C13H8Cl4O2/c14-8-7(13(16,17)12(18)9(8)15)11-6-3-4-1-2-5(6)10(4)19-11/h1-2,4-6,10H,3H2/b11-7-
InChIKeyDHGHRSVYGYDVCR-XFFZJAGNSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one?
The IUPAC name of (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one (CID 6312852) is (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one.
What is the SMILES notation for (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one?
The canonical SMILES for (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one is O=C1C(Cl)=C(Cl)/C(=C2/OC3C4C=CC3C2C4)C1(Cl)Cl.
What is the InChIKey of (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one?
The InChIKey is DHGHRSVYGYDVCR-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H8Cl4O2/c14-8-7(13(16,17)12(18)9(8)15)11-6-3-4-1-2-5(6)10(4)19-11/h1-2,4-6,10H,3H2/b11-7-.
What are the key properties of (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one?
(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one has a molecular weight of 338.02 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 6312852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).