cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one

C17H24O — CID 132596256

IUPACcis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one
SMILESCCCC[C@@H]1CCC(C)C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H24O/c1-3-4-8-15-12-11-13(2)17(18)16(15)14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,3-4,8,11-12H2,1-2H3/t13?,15-,16+/m1/s1
InChIKeyUQURSFMSXNIPRH-CZVYVAOFSA-N
MW244.38 g/mol
LogP4.58
Rot. Bonds4

About cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one

cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one (PubChem CID 132596256) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one
PubChem CID132596256
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Namecis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one
SMILESCCCC[C@@H]1CCC(C)C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H24O/c1-3-4-8-15-12-11-13(2)17(18)16(15)14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,3-4,8,11-12H2,1-2H3/t13?,15-,16+/m1/s1
InChIKeyUQURSFMSXNIPRH-CZVYVAOFSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one (CID 132596256) is cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one is CCCC[C@@H]1CCC(C)C(=O)[C@H]1c1ccccc1.
What is the InChIKey of cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one?
The InChIKey is UQURSFMSXNIPRH-CZVYVAOFSA-N. The full InChI is InChI=1S/C17H24O/c1-3-4-8-15-12-11-13(2)17(18)16(15)14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,3-4,8,11-12H2,1-2H3/t13?,15-,16+/m1/s1.
What are the key properties of cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one?
cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one has a molecular weight of 244.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one is sourced from PubChem (CID 132596256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).