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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Related Compounds

4-tert-butyl-3,3-dimethylcyclohexan-1-one
CID 168743359
(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903
3-hydroxy-3-methylcyclopentadecan-1-one
CID 11311367
(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
CID 163057023
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 100933268
4-dimethylbismuthanylcyclohexan-1-one
CID 87643885
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane
CID 160725349
2-hydroxy-2-methylcyclooctane-1,4-dione
CID 90777328

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).