3,3,5-trimethyl-2- (3-methylphenyl) hexan-2-ol

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CAS Number

274266-33-0

MDL Number

MFCD00662934

Smiles

CC (C) CC (C) (C) C (C) (O) c1cccc (C) c1

Chemical Information

3,3,5-Trimethyl-2-(3-methylphenyl)hexan-2-ol

CAS Number	274266-33-0
PubChem CID	539546
IUPAC Name	3,3,5-trimethyl-2-(3-methylphenyl)hexan-2-ol
Molecular Formula	C16H26O
Molecular Weight	234.38
XLogP	4.5
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	244

SMILES

CC1=CC(=CC=C1)C(C)(C(C)(C)CC(C)C)O

InChI

InChI=1S/C16H26O/c1-12(2)11-15(4,5)16(6,17)14-9-7-8-13(3)10-14/h7-10,12,17H,11H2,1-6H3

InChIKey

SFHDMWNIGFLBIG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 274266-33-0

CID: 539546

Formula: C16H26O

MW: 234.38

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.38
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	234.198365449
Monoisotopic Mass	234.198365449
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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