[(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene

C18H18Cl2 — CID 71697418

IUPAC[(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene
SMILESC/C(=C(\Cl)C#CC(Cl)=C1CCCCC1)c1ccccc1
InChIInChI=1S/C18H18Cl2/c1-14(15-8-4-2-5-9-15)17(19)12-13-18(20)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b17-14+
InChIKeyHFDLCBLBMASCSD-SAPNQHFASA-N
MW305.25 g/mol
LogP6.12
Rot. Bonds1

About [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene

[(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene (PubChem CID 71697418) has the molecular formula C18H18Cl2 and a molecular weight of 305.25 g/mol. Its IUPAC name is [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene.

Molecular Properties

Compound Name[(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene
PubChem CID71697418
Molecular FormulaC18H18Cl2
Molecular Weight305.25 g/mol
Exact Mass304.08
IUPAC Name[(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene
SMILESC/C(=C(\Cl)C#CC(Cl)=C1CCCCC1)c1ccccc1
InChIInChI=1S/C18H18Cl2/c1-14(15-8-4-2-5-9-15)17(19)12-13-18(20)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b17-14+
InChIKeyHFDLCBLBMASCSD-SAPNQHFASA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.25
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene?
The IUPAC name of [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene (CID 71697418) is [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene.
What is the SMILES notation for [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene?
The canonical SMILES for [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene is C/C(=C(\Cl)C#CC(Cl)=C1CCCCC1)c1ccccc1.
What is the InChIKey of [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene?
The InChIKey is HFDLCBLBMASCSD-SAPNQHFASA-N. The full InChI is InChI=1S/C18H18Cl2/c1-14(15-8-4-2-5-9-15)17(19)12-13-18(20)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b17-14+.
What are the key properties of [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene?
[(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene has a molecular weight of 305.25 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,6-dichloro-6-cyclohexylidenehex-2-en-4-yn-2-yl]benzene is sourced from PubChem (CID 71697418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).