1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol

C20H34O3 — CID 83943134

IUPAC1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1cc(C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C20H34O3/c1-7-9-17(21)18(22)11-10-15-12-14(3)13-16(20(4,5)6)19(15)23-8-2/h12-13,17-18,21-22H,7-11H2,1-6H3
InChIKeyFTKFUZKGLFPHSS-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.15
Rot. Bonds8

About 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol

1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol (PubChem CID 83943134) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
PubChem CID83943134
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1cc(C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C20H34O3/c1-7-9-17(21)18(22)11-10-15-12-14(3)13-16(20(4,5)6)19(15)23-8-2/h12-13,17-18,21-22H,7-11H2,1-6H3
InChIKeyFTKFUZKGLFPHSS-UHFFFAOYSA-N
XLogP4.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3-tert-butyl-2-methoxy-5-methylphenyl)heptan-3-ol
CID 83943004
5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol
CID 83943010
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
CID 83942267
6-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-(3-tert-butyl-4-methoxy-5-methylphenyl)hexane-1,4-diol
CID 70234299
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol
CID 83943023
5-(3-tert-butyl-2-ethoxy-5-methylphenyl)hexan-2-amine
CID 83943077
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
CID 83923176
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol?
The IUPAC name of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol (CID 83943134) is 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1cc(C)cc(C(C)(C)C)c1OCC.
What is the InChIKey of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol?
The InChIKey is FTKFUZKGLFPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-9-17(21)18(22)11-10-15-12-14(3)13-16(20(4,5)6)19(15)23-8-2/h12-13,17-18,21-22H,7-11H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol?
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol has a molecular weight of 322.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol is sourced from PubChem (CID 83943134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).