cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one

C9H12Cl2O — CID 134987345

IUPACcis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one
SMILESC[C@]1(/C=C/Cl)CC(=O)CC[C@H]1Cl
InChIInChI=1S/C9H12Cl2O/c1-9(4-5-10)6-7(12)2-3-8(9)11/h4-5,8H,2-3,6H2,1H3/b5-4+/t8-,9+/m1/s1
InChIKeyZREKHHKETXPLOU-VJIGKBMESA-N
MW207.10 g/mol
LogP3.11
Rot. Bonds1

About cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one

cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one (PubChem CID 134987345) has the molecular formula C9H12Cl2O and a molecular weight of 207.10 g/mol. Its IUPAC name is cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one
PubChem CID134987345
Molecular FormulaC9H12Cl2O
Molecular Weight207.10 g/mol
Exact Mass206.03
IUPAC Namecis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one
SMILESC[C@]1(/C=C/Cl)CC(=O)CC[C@H]1Cl
InChIInChI=1S/C9H12Cl2O/c1-9(4-5-10)6-7(12)2-3-8(9)11/h4-5,8H,2-3,6H2,1H3/b5-4+/t8-,9+/m1/s1
InChIKeyZREKHHKETXPLOU-VJIGKBMESA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one?
The IUPAC name of cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one (CID 134987345) is cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one?
The canonical SMILES for cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one is C[C@]1(/C=C/Cl)CC(=O)CC[C@H]1Cl.
What is the InChIKey of cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one?
The InChIKey is ZREKHHKETXPLOU-VJIGKBMESA-N. The full InChI is InChI=1S/C9H12Cl2O/c1-9(4-5-10)6-7(12)2-3-8(9)11/h4-5,8H,2-3,6H2,1H3/b5-4+/t8-,9+/m1/s1.
What are the key properties of cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one?
cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one has a molecular weight of 207.10 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one is sourced from PubChem (CID 134987345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).