cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one

C11H18O2 — CID 142378260

IUPACcis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
SMILESCC[C@H]1CC(=O)CC[C@@]1(C)C(C)=O
InChIInChI=1S/C11H18O2/c1-4-9-7-10(13)5-6-11(9,3)8(2)12/h9H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyGOWHAVRXWUOZHY-ONGXEEELSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds2

About cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one

cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one (PubChem CID 142378260) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
PubChem CID142378260
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
SMILESCC[C@H]1CC(=O)CC[C@@]1(C)C(C)=O
InChIInChI=1S/C11H18O2/c1-4-9-7-10(13)5-6-11(9,3)8(2)12/h9H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyGOWHAVRXWUOZHY-ONGXEEELSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one (CID 142378260) is cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one is CC[C@H]1CC(=O)CC[C@@]1(C)C(C)=O.
What is the InChIKey of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
The InChIKey is GOWHAVRXWUOZHY-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-9-7-10(13)5-6-11(9,3)8(2)12/h9H,4-7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one is sourced from PubChem (CID 142378260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).