(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one

C15H22O2 — CID 14889909

IUPAC(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
SMILESCC(=O)CC[C@H](c1cc(C)ccc1O)C(C)C
InChIInChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3/t13-/m0/s1
InChIKeyUFWXDPOVAJYDEP-ZDUSSCGKSA-N
MW234.34 g/mol
LogP3.81
Rot. Bonds5

About (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one

(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one (PubChem CID 14889909) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
PubChem CID14889909
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
SMILESCC(=O)CC[C@H](c1cc(C)ccc1O)C(C)C
InChIInChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3/t13-/m0/s1
InChIKeyUFWXDPOVAJYDEP-ZDUSSCGKSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,5-dimethylphenyl)-6-methylheptan-2-one
CID 86148672
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
1-chloro-1-(2-hydroxy-5-methylphenyl)propan-2-one
CID 130777645
4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(4-methylphenyl)ethyl]phenol
CID 46930570
3-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82079612
2-(6-aminoheptan-3-yl)-4-methylphenol
CID 83922878
methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
CID 60782435

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one?
The IUPAC name of (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one (CID 14889909) is (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one.
What is the SMILES notation for (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one?
The canonical SMILES for (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one is CC(=O)CC[C@H](c1cc(C)ccc1O)C(C)C.
What is the InChIKey of (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one?
The InChIKey is UFWXDPOVAJYDEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3/t13-/m0/s1.
What are the key properties of (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one?
(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one is sourced from PubChem (CID 14889909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).