(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate

C63H93I3O13 — CID 158783888

IUPAC(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate
SMILESC.C.C.C.C#CCC.CCC#Cc1ccccc1O[C@H](C)CO.CCCCc1ccccc1O[C@H](C)CO.COC(=O)[C@@H](C)Oc1ccccc1I.COC(=O)[C@H](C)O.C[C@H](CO)Oc1ccccc1I.Oc1ccccc1I
InChIInChI=1S/C13H20O2.C13H16O2.C10H11IO3.C9H11IO2.C6H5IO.C4H8O3.C4H6.4CH4/c2*1-3-4-7-12-8-5-6-9-13(12)15-11(2)10-14;1-7(10(12)13-2)14-9-6-4-3-5-8(9)11;1-7(6-11)12-9-5-3-2-4-8(9)10;7-5-3-1-2-4-6(5)8;1-3(5)4(6)7-2;1-3-4-2;;;;/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3;5-6,8-9,11,14H,3,10H2,1-2H3;3-7H,1-2H3;2-5,7,11H,6H2,1H3;1-4,8H;3,5H,1-2H3;1H,4H2,2H3;4*1H4/t2*11-;2*7-;;3-;;;;;/m1111.0...../s1
InChIKeyIRKWICJBILRMIB-IWBYGVAXSA-N
MW1439.14 g/mol
LogP14.39
Rot. Bonds16

About (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate

(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate (PubChem CID 158783888) has the molecular formula C63H93I3O13 and a molecular weight of 1439.14 g/mol. Its IUPAC name is (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate.

Molecular Properties

Compound Name(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate
PubChem CID158783888
Molecular FormulaC63H93I3O13
Molecular Weight1439.14 g/mol
Exact Mass1438.38
IUPAC Name(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate
SMILESC.C.C.C.C#CCC.CCC#Cc1ccccc1O[C@H](C)CO.CCCCc1ccccc1O[C@H](C)CO.COC(=O)[C@@H](C)Oc1ccccc1I.COC(=O)[C@H](C)O.C[C@H](CO)Oc1ccccc1I.Oc1ccccc1I
InChIInChI=1S/C13H20O2.C13H16O2.C10H11IO3.C9H11IO2.C6H5IO.C4H8O3.C4H6.4CH4/c2*1-3-4-7-12-8-5-6-9-13(12)15-11(2)10-14;1-7(10(12)13-2)14-9-6-4-3-5-8(9)11;1-7(6-11)12-9-5-3-2-4-8(9)10;7-5-3-1-2-4-6(5)8;1-3(5)4(6)7-2;1-3-4-2;;;;/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3;5-6,8-9,11,14H,3,10H2,1-2H3;3-7H,1-2H3;2-5,7,11H,6H2,1H3;1-4,8H;3,5H,1-2H3;1H,4H2,2H3;4*1H4/t2*11-;2*7-;;3-;;;;;/m1111.0...../s1
InChIKeyIRKWICJBILRMIB-IWBYGVAXSA-N
XLogP14.39
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.14
LogP ≤ 514.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate?
The IUPAC name of (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate (CID 158783888) is (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate.
What is the SMILES notation for (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate?
The canonical SMILES for (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate is C.C.C.C.C#CCC.CCC#Cc1ccccc1O[C@H](C)CO.CCCCc1ccccc1O[C@H](C)CO.COC(=O)[C@@H](C)Oc1ccccc1I.COC(=O)[C@H](C)O.C[C@H](CO)Oc1ccccc1I.Oc1ccccc1I.
What is the InChIKey of (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate?
The InChIKey is IRKWICJBILRMIB-IWBYGVAXSA-N. The full InChI is InChI=1S/C13H20O2.C13H16O2.C10H11IO3.C9H11IO2.C6H5IO.C4H8O3.C4H6.4CH4/c2*1-3-4-7-12-8-5-6-9-13(12)15-11(2)10-14;1-7(10(12)13-2)14-9-6-4-3-5-8(9)11;1-7(6-11)12-9-5-3-2-4-8(9)10;7-5-3-1-2-4-6(5)8;1-3(5)4(6)7-2;1-3-4-2;;;;/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3;5-6,8-9,11,14H,3,10H2,1-2H3;3-7H,1-2H3;2-5,7,11H,6H2,1H3;1-4,8H;3,5H,1-2H3;1H,4H2,2H3;4*1H4/t2*11-;2*7-;;3-;;;;;/m1111.0...../s1.
What are the key properties of (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate?
(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate has a molecular weight of 1439.14 g/mol, XLogP of 14.39, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate is sourced from PubChem (CID 158783888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).