(3S,4S)-8-(2-methylphenyl)octane-3,4-diol

C15H24O2 — CID 138511161

IUPAC(3S,4S)-8-(2-methylphenyl)octane-3,4-diol
SMILESCC[C@H](O)[C@@H](O)CCCCc1ccccc1C
InChIInChI=1S/C15H24O2/c1-3-14(16)15(17)11-7-6-10-13-9-5-4-8-12(13)2/h4-5,8-9,14-17H,3,6-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyYRKGSXZDZDATFF-GJZGRUSLSA-N
MW236.36 g/mol
LogP2.84
Rot. Bonds7

About (3S,4S)-8-(2-methylphenyl)octane-3,4-diol

(3S,4S)-8-(2-methylphenyl)octane-3,4-diol (PubChem CID 138511161) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is (3S,4S)-8-(2-methylphenyl)octane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-8-(2-methylphenyl)octane-3,4-diol
PubChem CID138511161
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name(3S,4S)-8-(2-methylphenyl)octane-3,4-diol
SMILESCC[C@H](O)[C@@H](O)CCCCc1ccccc1C
InChIInChI=1S/C15H24O2/c1-3-14(16)15(17)11-7-6-10-13-9-5-4-8-12(13)2/h4-5,8-9,14-17H,3,6-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyYRKGSXZDZDATFF-GJZGRUSLSA-N
XLogP2.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-methylphenyl)hexan-3-ol
CID 64514172
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
1-methyl-2-pentylbenzene
CID 524553
1-methyl-2-(4-methylhexyl)benzene
CID 123235312
1-(2-methylphenyl)decan-3-ol
CID 105085012
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
4-methyl-1-(2-methylphenyl)heptan-3-ol
CID 107894629
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
1-(4-chloropentyl)-2-methylbenzene
CID 64515868
1-(2,5-dimethylphenyl)hexane-3,4-diol
CID 83928188
1-(4-ethylphenyl)-4-(2-methylphenyl)butan-2-ol
CID 105080198
ethanol;2-(2-methylphenyl)ethanol
CID 69408748

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-(2-methylphenyl)octane-3,4-diol?
The IUPAC name of (3S,4S)-8-(2-methylphenyl)octane-3,4-diol (CID 138511161) is (3S,4S)-8-(2-methylphenyl)octane-3,4-diol.
What is the SMILES notation for (3S,4S)-8-(2-methylphenyl)octane-3,4-diol?
The canonical SMILES for (3S,4S)-8-(2-methylphenyl)octane-3,4-diol is CC[C@H](O)[C@@H](O)CCCCc1ccccc1C.
What is the InChIKey of (3S,4S)-8-(2-methylphenyl)octane-3,4-diol?
The InChIKey is YRKGSXZDZDATFF-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-14(16)15(17)11-7-6-10-13-9-5-4-8-12(13)2/h4-5,8-9,14-17H,3,6-7,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-8-(2-methylphenyl)octane-3,4-diol?
(3S,4S)-8-(2-methylphenyl)octane-3,4-diol has a molecular weight of 236.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-(2-methylphenyl)octane-3,4-diol is sourced from PubChem (CID 138511161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).