trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one

C17H24O2 — CID 134968216

IUPACtrans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
SMILESCCCC[C@@H]1CCCC(=O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H24O2/c1-3-4-6-13-7-5-8-16(18)17(13)14-9-11-15(19-2)12-10-14/h9-13,17H,3-8H2,1-2H3/t13-,17-/m1/s1
InChIKeyBMMZKDFYPCLISU-CXAGYDPISA-N
MW260.38 g/mol
LogP4.34
Rot. Bonds5

About trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one

trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 134968216) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID134968216
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nametrans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
SMILESCCCC[C@@H]1CCCC(=O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H24O2/c1-3-4-6-13-7-5-8-16(18)17(13)14-9-11-15(19-2)12-10-14/h9-13,17H,3-8H2,1-2H3/t13-,17-/m1/s1
InChIKeyBMMZKDFYPCLISU-CXAGYDPISA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one (CID 134968216) is trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one is CCCC[C@@H]1CCCC(=O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is BMMZKDFYPCLISU-CXAGYDPISA-N. The full InChI is InChI=1S/C17H24O2/c1-3-4-6-13-7-5-8-16(18)17(13)14-9-11-15(19-2)12-10-14/h9-13,17H,3-8H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one?
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 260.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 134968216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).