(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one

C13H18O2 — CID 131864107

IUPAC(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
SMILESCC[C@@H](C)C(=O)C[C@@H](O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-10(2)12(14)9-13(15)11-7-5-4-6-8-11/h4-8,10,13,15H,3,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyMVNLSTIMRDIEFO-ZWNOBZJWSA-N
MW206.29 g/mol
LogP2.73
Rot. Bonds5

About (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one

(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one (PubChem CID 131864107) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one.

Molecular Properties

Compound Name(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
PubChem CID131864107
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
SMILESCC[C@@H](C)C(=O)C[C@@H](O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-10(2)12(14)9-13(15)11-7-5-4-6-8-11/h4-8,10,13,15H,3,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyMVNLSTIMRDIEFO-ZWNOBZJWSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
CID 139089580
1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
CID 10519196
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
1-phenylpropan-1-ol;hydrate
CID 156782934
1-amino-5-methyl-1-phenylheptan-4-one
CID 116570769
ethane;N-ethyl-3-hydroxy-3-phenylpropanamide
CID 143411629
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one?
The IUPAC name of (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one (CID 131864107) is (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one.
What is the SMILES notation for (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one?
The canonical SMILES for (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one is CC[C@@H](C)C(=O)C[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one?
The InChIKey is MVNLSTIMRDIEFO-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-10(2)12(14)9-13(15)11-7-5-4-6-8-11/h4-8,10,13,15H,3,9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one?
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one is sourced from PubChem (CID 131864107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).