[(3S)-3-iodopentan-2-yl]oxymethylbenzene

C12H17IO — CID 161266515

IUPAC[(3S)-3-iodopentan-2-yl]oxymethylbenzene
SMILESCC[C@H](I)C(C)OCc1ccccc1
InChIInChI=1S/C12H17IO/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10?,12-/m0/s1
InChIKeyVDGIOYPIOCFUOZ-KFJBMODSSA-N
MW304.17 g/mol
LogP3.81
Rot. Bonds5

About [(3S)-3-iodopentan-2-yl]oxymethylbenzene

[(3S)-3-iodopentan-2-yl]oxymethylbenzene (PubChem CID 161266515) has the molecular formula C12H17IO and a molecular weight of 304.17 g/mol. Its IUPAC name is [(3S)-3-iodopentan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3S)-3-iodopentan-2-yl]oxymethylbenzene
PubChem CID161266515
Molecular FormulaC12H17IO
Molecular Weight304.17 g/mol
Exact Mass304.03
IUPAC Name[(3S)-3-iodopentan-2-yl]oxymethylbenzene
SMILESCC[C@H](I)C(C)OCc1ccccc1
InChIInChI=1S/C12H17IO/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10?,12-/m0/s1
InChIKeyVDGIOYPIOCFUOZ-KFJBMODSSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
butan-2-yloxymethylbenzene;ethane
CID 161043537
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
1-chloroethoxymethylbenzene
CID 12510706
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(R)-2-methyl-N-[(2S,3S)-2-phenylmethoxypentan-3-yl]propane-2-sulfinamide
CID 11231808
hexan-3-yloxymethylbenzene
CID 20782034

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-iodopentan-2-yl]oxymethylbenzene?
The IUPAC name of [(3S)-3-iodopentan-2-yl]oxymethylbenzene (CID 161266515) is [(3S)-3-iodopentan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(3S)-3-iodopentan-2-yl]oxymethylbenzene?
The canonical SMILES for [(3S)-3-iodopentan-2-yl]oxymethylbenzene is CC[C@H](I)C(C)OCc1ccccc1.
What is the InChIKey of [(3S)-3-iodopentan-2-yl]oxymethylbenzene?
The InChIKey is VDGIOYPIOCFUOZ-KFJBMODSSA-N. The full InChI is InChI=1S/C12H17IO/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of [(3S)-3-iodopentan-2-yl]oxymethylbenzene?
[(3S)-3-iodopentan-2-yl]oxymethylbenzene has a molecular weight of 304.17 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-iodopentan-2-yl]oxymethylbenzene is sourced from PubChem (CID 161266515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).