(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one

C16H20O — CID 11183780

IUPAC(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O/c1-2-11-16(12-7-6-10-15(16)17)13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/t16-/m1/s1
InChIKeyDHETWGFMCLJBBG-MRXNPFEDSA-N
MW228.34 g/mol
LogP3.93
Rot. Bonds4

About (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one

(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 11183780) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
PubChem CID11183780
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O/c1-2-11-16(12-7-6-10-15(16)17)13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/t16-/m1/s1
InChIKeyDHETWGFMCLJBBG-MRXNPFEDSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
CID 102031690
2-(hydroxymethyl)-2-prop-2-enylcyclopentan-1-one
CID 45098397
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
1-[[(1S)-2-oxo-1-prop-2-enylcyclohexyl]methyl]piperidine-2,6-dione
CID 162418723
2-benzyl-2-methoxycyclohexan-1-one
CID 11806160
1-benzyl-3,3-bis(prop-2-enyl)piperidin-4-one
CID 69094065
2-naphthalen-2-yl-2-prop-2-enylcyclohexan-1-one
CID 86212741
3-benzyl-3-prop-2-enylpiperidine
CID 123751014
[(1R)-2-oxo-1-prop-2-enylcyclopentyl]methylcarbamic acid
CID 155145151
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
2-fluoro-2-prop-2-enylcyclododecan-1-one
CID 14342872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one (CID 11183780) is (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one is C=CC[C@]1(Cc2ccccc2)CCCCC1=O.
What is the InChIKey of (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is DHETWGFMCLJBBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O/c1-2-11-16(12-7-6-10-15(16)17)13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/t16-/m1/s1.
What are the key properties of (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one?
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 228.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 11183780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).