methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol

C25H44O — CID 167593098

IUPACmethane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol
SMILESC.C.C.CC[C@@H](C)Cc1ccccc1.CC[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C11H16O.C11H16.3CH4/c1-3-9(2)11(12)10-7-5-4-6-8-10;1-3-10(2)9-11-7-5-4-6-8-11;;;/h4-9,11-12H,3H2,1-2H3;4-8,10H,3,9H2,1-2H3;3*1H4/t9-,11+;10-;;;/m11.../s1
InChIKeyIRHBKRYKAXZORU-HTBCKBIXSA-N
MW360.63 g/mol
LogP7.95
Rot. Bonds6

About methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol

methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol (PubChem CID 167593098) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol.

Molecular Properties

Compound Namemethane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol
PubChem CID167593098
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Namemethane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol
SMILESC.C.C.CC[C@@H](C)Cc1ccccc1.CC[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C11H16O.C11H16.3CH4/c1-3-9(2)11(12)10-7-5-4-6-8-10;1-3-10(2)9-11-7-5-4-6-8-11;;;/h4-9,11-12H,3H2,1-2H3;4-8,10H,3,9H2,1-2H3;3*1H4/t9-,11+;10-;;;/m11.../s1
InChIKeyIRHBKRYKAXZORU-HTBCKBIXSA-N
XLogP7.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol?
The IUPAC name of methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol (CID 167593098) is methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol.
What is the SMILES notation for methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol?
The canonical SMILES for methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol is C.C.C.CC[C@@H](C)Cc1ccccc1.CC[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol?
The InChIKey is IRHBKRYKAXZORU-HTBCKBIXSA-N. The full InChI is InChI=1S/C11H16O.C11H16.3CH4/c1-3-9(2)11(12)10-7-5-4-6-8-10;1-3-10(2)9-11-7-5-4-6-8-11;;;/h4-9,11-12H,3H2,1-2H3;4-8,10H,3,9H2,1-2H3;3*1H4/t9-,11+;10-;;;/m11.../s1.
What are the key properties of methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol?
methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol has a molecular weight of 360.63 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol is sourced from PubChem (CID 167593098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).