1-(2,5-dimethylphenyl)hexane-3,4-diol

C14H22O2 — CID 83928188

IUPAC1-(2,5-dimethylphenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1cc(C)ccc1C
InChIInChI=1S/C14H22O2/c1-4-13(15)14(16)8-7-12-9-10(2)5-6-11(12)3/h5-6,9,13-16H,4,7-8H2,1-3H3
InChIKeyMEJDTCWSNQQIIT-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.37
Rot. Bonds5

About 1-(2,5-dimethylphenyl)hexane-3,4-diol

1-(2,5-dimethylphenyl)hexane-3,4-diol (PubChem CID 83928188) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)hexane-3,4-diol
PubChem CID83928188
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(2,5-dimethylphenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1cc(C)ccc1C
InChIInChI=1S/C14H22O2/c1-4-13(15)14(16)8-7-12-9-10(2)5-6-11(12)3/h5-6,9,13-16H,4,7-8H2,1-3H3
InChIKeyMEJDTCWSNQQIIT-UHFFFAOYSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)pentan-3-amine
CID 61481640
1-(2,5-dimethylphenyl)-3-ethylpentan-2-ol
CID 63016045
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
CID 83942267
1-(4-methoxy-2-methylphenyl)hexane-3,4-diol
CID 83936503
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
CID 63460011
1-(2,5-dichlorophenyl)hexane-3,4-diol
CID 83931430
5-(2,5-dimethylphenyl)-N,3-dimethylpentan-1-amine
CID 65304462
3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-ol
CID 79496432
(3S,4S)-8-(2-methylphenyl)octane-3,4-diol
CID 138511161
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)hexane-3,4-diol?
The IUPAC name of 1-(2,5-dimethylphenyl)hexane-3,4-diol (CID 83928188) is 1-(2,5-dimethylphenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)hexane-3,4-diol?
The canonical SMILES for 1-(2,5-dimethylphenyl)hexane-3,4-diol is CCC(O)C(O)CCc1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)hexane-3,4-diol?
The InChIKey is MEJDTCWSNQQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-13(15)14(16)8-7-12-9-10(2)5-6-11(12)3/h5-6,9,13-16H,4,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)hexane-3,4-diol?
1-(2,5-dimethylphenyl)hexane-3,4-diol has a molecular weight of 222.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)hexane-3,4-diol is sourced from PubChem (CID 83928188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).