3,3-dimethyl-1-phenoxybutan-2-ol;ethane

C14H24O2 — CID 162239037

IUPAC3,3-dimethyl-1-phenoxybutan-2-ol;ethane
SMILESCC.CC(C)(C)C(O)COc1ccccc1
InChIInChI=1S/C12H18O2.C2H6/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10;1-2/h4-8,11,13H,9H2,1-3H3;1-2H3
InChIKeyZWLKWAKUHUBGRK-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.50
Rot. Bonds3

About 3,3-dimethyl-1-phenoxybutan-2-ol;ethane

3,3-dimethyl-1-phenoxybutan-2-ol;ethane (PubChem CID 162239037) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenoxybutan-2-ol;ethane.

Molecular Properties

Compound Name3,3-dimethyl-1-phenoxybutan-2-ol;ethane
PubChem CID162239037
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,3-dimethyl-1-phenoxybutan-2-ol;ethane
SMILESCC.CC(C)(C)C(O)COc1ccccc1
InChIInChI=1S/C12H18O2.C2H6/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10;1-2/h4-8,11,13H,9H2,1-3H3;1-2H3
InChIKeyZWLKWAKUHUBGRK-UHFFFAOYSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-phenoxybutan-2-ol;ethane 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

1-[4-[(1R)-1-hydroxyethyl]phenoxy]-3,3-dimethylbutan-2-ol
CID 114265284
ethane;1-phenoxypropan-2-ol
CID 90926921
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol
CID 57262267
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
N-[4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]acetamide
CID 114265317
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
2-(phenoxymethyl)propane-1,1,3,3-tetrol
CID 173269975
(3Z,5Z)-1,8-diphenoxyocta-3,5-diene-2,7-diol
CID 14026776
3-phenoxypropane-1,2-diol
CID 158587241

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenoxybutan-2-ol;ethane?
The IUPAC name of 3,3-dimethyl-1-phenoxybutan-2-ol;ethane (CID 162239037) is 3,3-dimethyl-1-phenoxybutan-2-ol;ethane.
What is the SMILES notation for 3,3-dimethyl-1-phenoxybutan-2-ol;ethane?
The canonical SMILES for 3,3-dimethyl-1-phenoxybutan-2-ol;ethane is CC.CC(C)(C)C(O)COc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenoxybutan-2-ol;ethane?
The InChIKey is ZWLKWAKUHUBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C2H6/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10;1-2/h4-8,11,13H,9H2,1-3H3;1-2H3.
What are the key properties of 3,3-dimethyl-1-phenoxybutan-2-ol;ethane?
3,3-dimethyl-1-phenoxybutan-2-ol;ethane has a molecular weight of 224.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenoxybutan-2-ol;ethane is sourced from PubChem (CID 162239037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).