1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol

C17H28O3 — CID 83935305

IUPAC1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
SMILESCCOc1ccc(CCC(O)C(O)CC)cc1C(C)C
InChIInChI=1S/C17H28O3/c1-5-15(18)16(19)9-7-13-8-10-17(20-6-2)14(11-13)12(3)4/h8,10-12,15-16,18-19H,5-7,9H2,1-4H3
InChIKeyOWQOSSHQIQSPQC-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.27
Rot. Bonds8

About 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol

1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol (PubChem CID 83935305) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
PubChem CID83935305
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
SMILESCCOc1ccc(CCC(O)C(O)CC)cc1C(C)C
InChIInChI=1S/C17H28O3/c1-5-15(18)16(19)9-7-13-8-10-17(20-6-2)14(11-13)12(3)4/h8,10-12,15-16,18-19H,5-7,9H2,1-4H3
InChIKeyOWQOSSHQIQSPQC-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)hexane-3,4-diol
CID 83928894
5-(4-methoxy-3-propan-2-ylphenyl)pentane-2,3-diol
CID 83926893
6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol
CID 83935306
1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
CID 83943792
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
CID 83923629
5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
CID 83935302
4-amino-1-(3-tert-butyl-4-ethoxyphenyl)pentan-3-ol
CID 83934397
2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
CID 83934685
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol?
The IUPAC name of 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol (CID 83935305) is 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol?
The canonical SMILES for 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol is CCOc1ccc(CCC(O)C(O)CC)cc1C(C)C.
What is the InChIKey of 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol?
The InChIKey is OWQOSSHQIQSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-15(18)16(19)9-7-13-8-10-17(20-6-2)14(11-13)12(3)4/h8,10-12,15-16,18-19H,5-7,9H2,1-4H3.
What are the key properties of 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol?
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol has a molecular weight of 280.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol is sourced from PubChem (CID 83935305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).