(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one

C26H40O4 — CID 158770205

IUPAC(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one
SMILESCC(=O)CCc1ccccc1.CC(C)=O.CC(C)O.C[C@H](O)CCc1ccccc1
InChIInChI=1S/C10H14O.C10H12O.C3H8O.C3H6O/c2*1-9(11)7-8-10-5-3-2-4-6-10;2*1-3(2)4/h2-6,9,11H,7-8H2,1H3;2-6H,7-8H2,1H3;3-4H,1-2H3;1-2H3/t9-;;;/m0.../s1
InChIKeyIPTQJQRZTZVAHX-DXYFNVQQSA-N
MW416.60 g/mol
LogP5.19
Rot. Bonds6

About (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one

(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one (PubChem CID 158770205) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one.

Molecular Properties

Compound Name(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one
PubChem CID158770205
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one
SMILESCC(=O)CCc1ccccc1.CC(C)=O.CC(C)O.C[C@H](O)CCc1ccccc1
InChIInChI=1S/C10H14O.C10H12O.C3H8O.C3H6O/c2*1-9(11)7-8-10-5-3-2-4-6-10;2*1-3(2)4/h2-6,9,11H,7-8H2,1H3;2-6H,7-8H2,1H3;3-4H,1-2H3;1-2H3/t9-;;;/m0.../s1
InChIKeyIPTQJQRZTZVAHX-DXYFNVQQSA-N
XLogP5.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-4-phenylbutan-2-one
CID 6428929
Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
5-Biphenyl-4-yl-3-hydroxy-pentanoic acid
CID 11391583
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
(E)-6-hydroxy-1,7-diphenylhept-4-en-3-one
CID 24755150
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
2-Cyclohexen-3,5-diol-1-one, 2-[11-phenylundecanoyl]-
CID 365015
5-Hydroxy-3,4-diphenyl-2-cyclopenten-1-one
CID 279275
1-Hexanone, 1-[1,1'-biphenyl]-4-yl-6-hydroxy-
CID 9795380

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one?
The IUPAC name of (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one (CID 158770205) is (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one.
What is the SMILES notation for (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one?
The canonical SMILES for (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one is CC(=O)CCc1ccccc1.CC(C)=O.CC(C)O.C[C@H](O)CCc1ccccc1.
What is the InChIKey of (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one?
The InChIKey is IPTQJQRZTZVAHX-DXYFNVQQSA-N. The full InChI is InChI=1S/C10H14O.C10H12O.C3H8O.C3H6O/c2*1-9(11)7-8-10-5-3-2-4-6-10;2*1-3(2)4/h2-6,9,11H,7-8H2,1H3;2-6H,7-8H2,1H3;3-4H,1-2H3;1-2H3/t9-;;;/m0.../s1.
What are the key properties of (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one?
(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one has a molecular weight of 416.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one is sourced from PubChem (CID 158770205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).