cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one

C15H20O — CID 10443310

IUPACcis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one
SMILESCC[C@H]1CCCC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C15H20O/c1-2-13-9-6-10-15(16)14(13)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyJRFCJQABRJCMJM-KBPBESRZSA-N
MW216.32 g/mol
LogP3.62
Rot. Bonds3

About cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one

cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one (PubChem CID 10443310) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one
PubChem CID10443310
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Namecis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one
SMILESCC[C@H]1CCCC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C15H20O/c1-2-13-9-6-10-15(16)14(13)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyJRFCJQABRJCMJM-KBPBESRZSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
3-benzyl-4-ethylpyrrolidin-2-one;ethane
CID 142181453
trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one
CID 164673399
2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one
CID 57152651
(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one
CID 119058013
N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 101472152
2-(4-benzylpiperidin-1-yl)cyclopentan-1-one
CID 43794813
4-benzylcycloheptan-1-one
CID 57223081
4-benzyl-3-ethylazetidin-2-one
CID 85185683
2-[methyl(2-phenylethyl)amino]cyclopentan-1-one
CID 65488015
3-benzyl-4-methylazetidin-2-one
CID 55255467
butane;cyclopentylmethylbenzene
CID 143522605

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one (CID 10443310) is cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one is CC[C@H]1CCCC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one?
The InChIKey is JRFCJQABRJCMJM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20O/c1-2-13-9-6-10-15(16)14(13)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one?
cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one has a molecular weight of 216.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one is sourced from PubChem (CID 10443310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).