2-(3,4-dimethylphenyl)octane-4,5-diol

C16H26O2 — CID 83927974

IUPAC2-(3,4-dimethylphenyl)octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H26O2/c1-5-6-15(17)16(18)10-13(4)14-8-7-11(2)12(3)9-14/h7-9,13,15-18H,5-6,10H2,1-4H3
InChIKeyLWJJAAKLFQHFNA-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.32
Rot. Bonds6

About 2-(3,4-dimethylphenyl)octane-4,5-diol

2-(3,4-dimethylphenyl)octane-4,5-diol (PubChem CID 83927974) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)octane-4,5-diol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)octane-4,5-diol
PubChem CID83927974
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-(3,4-dimethylphenyl)octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H26O2/c1-5-6-15(17)16(18)10-13(4)14-8-7-11(2)12(3)9-14/h7-9,13,15-18H,5-6,10H2,1-4H3
InChIKeyLWJJAAKLFQHFNA-UHFFFAOYSA-N
XLogP3.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)octane-4,5-diol
CID 83930905
2-(4-methylsulfonylphenyl)octane-4,5-diol
CID 83926393
2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol
CID 83936816
4-(3,4-dimethylphenyl)pentane-1,2-diol
CID 83927966
5-amino-2-(3-tert-butyl-4-methylphenyl)octan-4-ol
CID 83939263
2-methyl-5-pentan-2-ylphenol
CID 130033342
2-(2-methoxy-5-methylphenyl)octane-4,5-diol
CID 83933104
5-amino-2-(3,4-dimethoxyphenyl)octan-4-ol
CID 83928886
2-(3,4-dimethylphenyl)hexan-3-amine
CID 83047483
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823
1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)octane-4,5-diol?
The IUPAC name of 2-(3,4-dimethylphenyl)octane-4,5-diol (CID 83927974) is 2-(3,4-dimethylphenyl)octane-4,5-diol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)octane-4,5-diol?
The canonical SMILES for 2-(3,4-dimethylphenyl)octane-4,5-diol is CCCC(O)C(O)CC(C)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)octane-4,5-diol?
The InChIKey is LWJJAAKLFQHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-6-15(17)16(18)10-13(4)14-8-7-11(2)12(3)9-14/h7-9,13,15-18H,5-6,10H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)octane-4,5-diol?
2-(3,4-dimethylphenyl)octane-4,5-diol has a molecular weight of 250.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)octane-4,5-diol is sourced from PubChem (CID 83927974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).