(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one

C18H24O2 — CID 102031690

IUPAC(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
SMILESC=CCC[C@@]1(COCc2ccccc2)CCCCC1=O
InChIInChI=1S/C18H24O2/c1-2-3-12-18(13-8-7-11-17(18)19)15-20-14-16-9-5-4-6-10-16/h2,4-6,9-10H,1,3,7-8,11-15H2/t18-/m0/s1
InChIKeyFOUZEVAGJUUATL-SFHVURJKSA-N
MW272.39 g/mol
LogP4.30
Rot. Bonds7

About (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one

(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 102031690) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID102031690
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
SMILESC=CCC[C@@]1(COCc2ccccc2)CCCCC1=O
InChIInChI=1S/C18H24O2/c1-2-3-12-18(13-8-7-11-17(18)19)15-20-14-16-9-5-4-6-10-16/h2,4-6,9-10H,1,3,7-8,11-15H2/t18-/m0/s1
InChIKeyFOUZEVAGJUUATL-SFHVURJKSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
(2R)-2-[benzyl(prop-2-enyl)amino]-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 102508964
2-methoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 175604739
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
[1-(phenylmethoxymethyl)cyclopentyl]methanol
CID 83671115
benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
CID 164853611
[1-(phenylmethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 102940470
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 155395483

Frequently Asked Questions

What is the IUPAC name of (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one (CID 102031690) is (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one is C=CCC[C@@]1(COCc2ccccc2)CCCCC1=O.
What is the InChIKey of (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is FOUZEVAGJUUATL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-12-18(13-8-7-11-17(18)19)15-20-14-16-9-5-4-6-10-16/h2,4-6,9-10H,1,3,7-8,11-15H2/t18-/m0/s1.
What are the key properties of (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one?
(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 272.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 102031690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).