1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol

C17H28O3 — CID 83942267

IUPAC1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
SMILESCCCOc1c(C)cc(C)cc1CCC(O)C(O)CC
InChIInChI=1S/C17H28O3/c1-5-9-20-17-13(4)10-12(3)11-14(17)7-8-16(19)15(18)6-2/h10-11,15-16,18-19H,5-9H2,1-4H3
InChIKeyHHXKSLBQBLFFAG-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.16
Rot. Bonds8

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

1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol (PubChem CID 83942267) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
PubChem CID83942267
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
SMILESCCCOc1c(C)cc(C)cc1CCC(O)C(O)CC
InChIInChI=1S/C17H28O3/c1-5-9-20-17-13(4)10-12(3)11-14(17)7-8-16(19)15(18)6-2/h10-11,15-16,18-19H,5-9H2,1-4H3
InChIKeyHHXKSLBQBLFFAG-UHFFFAOYSA-N
XLogP3.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234
2-(3,5-dimethyl-2-propoxyphenyl)ethanamine
CID 82053274
6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
5-(3,5-dimethyl-2-propoxyphenyl)pentan-2-one
CID 83942149
1-(2,5-dimethylphenyl)hexane-3,4-diol
CID 83928188
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
2-[2-(3,5-dimethyl-2-propoxyphenyl)ethyl]-3-methyloxirane
CID 83942245
5-(3,5-dimethyl-2-propoxyphenyl)-4-methylpentan-2-one
CID 83942194
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
CID 83937827
methyl 2-[2-(3,5-dimethyl-2-propoxyphenyl)ethyl]cyclopropane-1-carboxylate
CID 83942262
1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
1-(3,5-dimethyl-4-propoxyphenyl)ethanol
CID 91657661

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol?
The IUPAC name of 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol (CID 83942267) is 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol?
The canonical SMILES for 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol is CCCOc1c(C)cc(C)cc1CCC(O)C(O)CC.
What is the InChIKey of 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol?
The InChIKey is HHXKSLBQBLFFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-9-20-17-13(4)10-12(3)11-14(17)7-8-16(19)15(18)6-2/h10-11,15-16,18-19H,5-9H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol?
1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol has a molecular weight of 280.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol is sourced from PubChem (CID 83942267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).