(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one

C14H20O3 — CID 134930916

IUPAC(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
SMILESCCCC[C@H](O)[C@@H](O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3/c1-3-4-5-12(15)14(17)13(16)11-8-6-10(2)7-9-11/h6-9,12,14-15,17H,3-5H2,1-2H3/t12-,14+/m0/s1
InChIKeyQICKYYGNGPWYIU-GXTWGEPZSA-N
MW236.31 g/mol
LogP2.09
Rot. Bonds6

About (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one

(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one (PubChem CID 134930916) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
PubChem CID134930916
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
SMILESCCCC[C@H](O)[C@@H](O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3/c1-3-4-5-12(15)14(17)13(16)11-8-6-10(2)7-9-11/h6-9,12,14-15,17H,3-5H2,1-2H3/t12-,14+/m0/s1
InChIKeyQICKYYGNGPWYIU-GXTWGEPZSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-1-(4-methylphenyl)hexan-1-one
CID 165361446
3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462
1-(4-methylphenyl)-2-[pentyl(propan-2-yl)amino]propan-1-one
CID 63567711
hexane;methyl 4-methylbenzoate
CID 143689226
N'-butyl-4-methylbenzohydrazide
CID 118418346
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
CID 70455298
CID 70455298
5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
CID 101165457
2-methylhexane;4-methylphenol
CID 144980508
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520
2-ethylhexanoyl 4-methylbenzenecarboperoxoate
CID 154000773
2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
CID 130122073

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one?
The IUPAC name of (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one (CID 134930916) is (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one.
What is the SMILES notation for (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one?
The canonical SMILES for (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one is CCCC[C@H](O)[C@@H](O)C(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one?
The InChIKey is QICKYYGNGPWYIU-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-5-12(15)14(17)13(16)11-8-6-10(2)7-9-11/h6-9,12,14-15,17H,3-5H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one?
(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one is sourced from PubChem (CID 134930916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).