[(2S)-1-propan-2-yloxypropan-2-yl]benzene

C12H18O — CID 157034832

IUPAC[(2S)-1-propan-2-yloxypropan-2-yl]benzene
SMILESCC(C)OC[C@@H](C)c1ccccc1
InChIInChI=1S/C12H18O/c1-10(2)13-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1
InChIKeyIBZXKLCOEDKFGT-LLVKDONJSA-N
MW178.27 g/mol
LogP3.22
Rot. Bonds4

About [(2S)-1-propan-2-yloxypropan-2-yl]benzene

[(2S)-1-propan-2-yloxypropan-2-yl]benzene (PubChem CID 157034832) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is [(2S)-1-propan-2-yloxypropan-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-1-propan-2-yloxypropan-2-yl]benzene
PubChem CID157034832
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name[(2S)-1-propan-2-yloxypropan-2-yl]benzene
SMILESCC(C)OC[C@@H](C)c1ccccc1
InChIInChI=1S/C12H18O/c1-10(2)13-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1
InChIKeyIBZXKLCOEDKFGT-LLVKDONJSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [(2S)-1-propan-2-yloxypropan-2-yl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-phenylpropoxy)methanol
CID 89428538
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
1,1-diphenyl-3-propan-2-yloxypropan-2-amine
CID 79574233
2-[(2S)-2-phenylpropoxy]ethanol
CID 146643647
2-phenylpropyl 2-methylpropanoate
CID 576240
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[(2S)-2-phenylpropyl] acetate
CID 10261650
2-[(2R)-2-phenylpropoxy]acetic acid
CID 124585460
2-phenylpropyl sulfite
CID 123803116
1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
CID 174259329
[(2R)-2-phenylpropyl] benzoate
CID 101021839
(1R)-2-[1-[3-(1-hydroxy-2-propan-2-yloxyethyl)phenyl]ethoxy]-1-phenylethanol
CID 155023348

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-propan-2-yloxypropan-2-yl]benzene?
The IUPAC name of [(2S)-1-propan-2-yloxypropan-2-yl]benzene (CID 157034832) is [(2S)-1-propan-2-yloxypropan-2-yl]benzene.
What is the SMILES notation for [(2S)-1-propan-2-yloxypropan-2-yl]benzene?
The canonical SMILES for [(2S)-1-propan-2-yloxypropan-2-yl]benzene is CC(C)OC[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-propan-2-yloxypropan-2-yl]benzene?
The InChIKey is IBZXKLCOEDKFGT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O/c1-10(2)13-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(2S)-1-propan-2-yloxypropan-2-yl]benzene?
[(2S)-1-propan-2-yloxypropan-2-yl]benzene has a molecular weight of 178.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-propan-2-yloxypropan-2-yl]benzene is sourced from PubChem (CID 157034832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).