(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one

C17H24O2 — CID 11379955

IUPAC(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
SMILESC[C@@]1(CCCOCc2ccccc2)CCCCC1=O
InChIInChI=1S/C17H24O2/c1-17(11-6-5-10-16(17)18)12-7-13-19-14-15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3/t17-/m0/s1
InChIKeyVWLNYDYWISTTBE-KRWDZBQOSA-N
MW260.38 g/mol
LogP4.13
Rot. Bonds6

About (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one

(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one (PubChem CID 11379955) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
PubChem CID11379955
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
SMILESC[C@@]1(CCCOCc2ccccc2)CCCCC1=O
InChIInChI=1S/C17H24O2/c1-17(11-6-5-10-16(17)18)12-7-13-19-14-15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3/t17-/m0/s1
InChIKeyVWLNYDYWISTTBE-KRWDZBQOSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11807429
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
CID 102031690
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
CID 11846077
2-[1-(iodomethyl)cyclohexyl]ethoxymethylbenzene
CID 142666822
tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
CID 11269593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one (CID 11379955) is (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one is C[C@@]1(CCCOCc2ccccc2)CCCCC1=O.
What is the InChIKey of (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one?
The InChIKey is VWLNYDYWISTTBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24O2/c1-17(11-6-5-10-16(17)18)12-7-13-19-14-15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one?
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one has a molecular weight of 260.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one is sourced from PubChem (CID 11379955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).