4-(3,4-diethoxyphenyl)hexane-1,2-diol

C16H26O4 — CID 83923632

IUPAC4-(3,4-diethoxyphenyl)hexane-1,2-diol
SMILESCCOc1ccc(C(CC)CC(O)CO)cc1OCC
InChIInChI=1S/C16H26O4/c1-4-12(9-14(18)11-17)13-7-8-15(19-5-2)16(10-13)20-6-3/h7-8,10,12,14,17-18H,4-6,9,11H2,1-3H3
InChIKeyLZRDSFLCWQLYDW-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.72
Rot. Bonds9

About 4-(3,4-diethoxyphenyl)hexane-1,2-diol

4-(3,4-diethoxyphenyl)hexane-1,2-diol (PubChem CID 83923632) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)hexane-1,2-diol
PubChem CID83923632
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-(3,4-diethoxyphenyl)hexane-1,2-diol
SMILESCCOc1ccc(C(CC)CC(O)CO)cc1OCC
InChIInChI=1S/C16H26O4/c1-4-12(9-14(18)11-17)13-7-8-15(19-5-2)16(10-13)20-6-3/h7-8,10,12,14,17-18H,4-6,9,11H2,1-3H3
InChIKeyLZRDSFLCWQLYDW-UHFFFAOYSA-N
XLogP2.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol
CID 83934527
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115
5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
CID 83935302
4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
CID 83939525
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430
1-amino-4-(3,4-diethoxyphenyl)pentan-2-ol
CID 83923626
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
4-(3,5-dichlorophenyl)hexane-1,2-diol
CID 83924877
1-(3,4-diethoxyphenyl)-2-ethoxybutan-1-ol
CID 116711202
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885
1-(3-ethoxy-4-methoxyphenyl)propane-1,2,3-triol
CID 170819078

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)hexane-1,2-diol?
The IUPAC name of 4-(3,4-diethoxyphenyl)hexane-1,2-diol (CID 83923632) is 4-(3,4-diethoxyphenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)hexane-1,2-diol?
The canonical SMILES for 4-(3,4-diethoxyphenyl)hexane-1,2-diol is CCOc1ccc(C(CC)CC(O)CO)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)hexane-1,2-diol?
The InChIKey is LZRDSFLCWQLYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-12(9-14(18)11-17)13-7-8-15(19-5-2)16(10-13)20-6-3/h7-8,10,12,14,17-18H,4-6,9,11H2,1-3H3.
What are the key properties of 4-(3,4-diethoxyphenyl)hexane-1,2-diol?
4-(3,4-diethoxyphenyl)hexane-1,2-diol has a molecular weight of 282.38 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)hexane-1,2-diol is sourced from PubChem (CID 83923632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).