(2S)-3,3-dimethyl-1-phenylbutan-2-ol

C12H18O — CID 12689722

IUPAC(2S)-3,3-dimethyl-1-phenylbutan-2-ol
SMILESCC(C)(C)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m0/s1
InChIKeyPDQJOXWPESMTAG-NSHDSACASA-N
MW178.28 g/mol
LogP2.64
Rot. Bonds2

About (2S)-3,3-dimethyl-1-phenylbutan-2-ol

(2S)-3,3-dimethyl-1-phenylbutan-2-ol (PubChem CID 12689722) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-phenylbutan-2-ol
PubChem CID12689722
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(2S)-3,3-dimethyl-1-phenylbutan-2-ol
SMILESCC(C)(C)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m0/s1
InChIKeyPDQJOXWPESMTAG-NSHDSACASA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-3,3-dimethyl-1-phenylbutan-2-ol 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

3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
1-(4-bromophenyl)-3,3-dimethylbutan-2-ol
CID 60798446
2,3-dihydroxy-2-methyl-4-phenylbutanoic acid
CID 77254762
1,5-diphenylpentane-2,4-diol;2,2,8,8-tetramethylnonane-3,7-diol
CID 69306301
3-methyl-1-phenylhexane-2,3,5-triol
CID 141215630
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
(2S,3R)-2-amino-4,4-dimethyl-1-phenylpentan-3-ol
CID 101132105
acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
CID 174431181
(2S)-2-benzyl-3,3-dimethylbutan-1-ol
CID 11805570
3-ethyl-3-methoxy-1-phenylpentan-2-ol
CID 116752734

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-1-phenylbutan-2-ol?
The IUPAC name of (2S)-3,3-dimethyl-1-phenylbutan-2-ol (CID 12689722) is (2S)-3,3-dimethyl-1-phenylbutan-2-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-1-phenylbutan-2-ol?
The canonical SMILES for (2S)-3,3-dimethyl-1-phenylbutan-2-ol is CC(C)(C)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S)-3,3-dimethyl-1-phenylbutan-2-ol?
The InChIKey is PDQJOXWPESMTAG-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-1-phenylbutan-2-ol?
(2S)-3,3-dimethyl-1-phenylbutan-2-ol has a molecular weight of 178.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-1-phenylbutan-2-ol is sourced from PubChem (CID 12689722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).