1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol

C15H24O3 — CID 112717371

IUPAC1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1c(C)cc(O)cc1C
InChIInChI=1S/C15H24O3/c1-4-5-14(17)15(18)7-6-13-10(2)8-12(16)9-11(13)3/h8-9,14-18H,4-7H2,1-3H3
InChIKeyYMQIJDIHXIKIQJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.46
Rot. Bonds6

About 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol

1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol (PubChem CID 112717371) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol
PubChem CID112717371
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1c(C)cc(O)cc1C
InChIInChI=1S/C15H24O3/c1-4-5-14(17)15(18)7-6-13-10(2)8-12(16)9-11(13)3/h8-9,14-18H,4-7H2,1-3H3
InChIKeyYMQIJDIHXIKIQJ-UHFFFAOYSA-N
XLogP2.46
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-methoxy-2,6-dimethylphenyl)heptan-3-ol
CID 83940153
1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
CID 112717303
1-(4-hydroxyphenyl)heptane-3,4-diol
CID 83930457
4-ethyl-3-methyl-5-propylphenol
CID 174651080
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
octane-4,5-diol;hydrate
CID 141056272
1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol
CID 83930169
4-(2,2-dimethylpropyl)-3,5-dimethylphenol
CID 134338479
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
CID 83937570
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
1-(2,4,6-trimethylphenyl)heptan-4-amine
CID 64502731

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol?
The IUPAC name of 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol (CID 112717371) is 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1c(C)cc(O)cc1C.
What is the InChIKey of 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol?
The InChIKey is YMQIJDIHXIKIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-5-14(17)15(18)7-6-13-10(2)8-12(16)9-11(13)3/h8-9,14-18H,4-7H2,1-3H3.
What are the key properties of 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol?
1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol has a molecular weight of 252.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol is sourced from PubChem (CID 112717371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).