4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol

C19H32O3 — CID 83934527

IUPAC4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol
SMILESCCCOc1ccc(C(CC)CC(O)CO)cc1C(C)(C)C
InChIInChI=1S/C19H32O3/c1-6-10-22-18-9-8-15(12-17(18)19(3,4)5)14(7-2)11-16(21)13-20/h8-9,12,14,16,20-21H,6-7,10-11,13H2,1-5H3
InChIKeyUNQKIKWJJGRYDG-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.01
Rot. Bonds8

About 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol

4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol (PubChem CID 83934527) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol
PubChem CID83934527
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol
SMILESCCCOc1ccc(C(CC)CC(O)CO)cc1C(C)(C)C
InChIInChI=1S/C19H32O3/c1-6-10-22-18-9-8-15(12-17(18)19(3,4)5)14(7-2)11-16(21)13-20/h8-9,12,14,16,20-21H,6-7,10-11,13H2,1-5H3
InChIKeyUNQKIKWJJGRYDG-UHFFFAOYSA-N
XLogP4.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-4-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hexan-2-ol
CID 83934628
4-(3,4-diethoxyphenyl)hexane-1,2-diol
CID 83923632
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885
2-(2-tert-butyl-4-propylphenoxy)ethanol
CID 146523971
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
CID 83934424
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
2-tert-butyl-4-hex-5-en-3-yl-1-(2-methylpropoxy)benzene
CID 83934607
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol?
The IUPAC name of 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol (CID 83934527) is 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol?
The canonical SMILES for 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol is CCCOc1ccc(C(CC)CC(O)CO)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol?
The InChIKey is UNQKIKWJJGRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-10-22-18-9-8-15(12-17(18)19(3,4)5)14(7-2)11-16(21)13-20/h8-9,12,14,16,20-21H,6-7,10-11,13H2,1-5H3.
What are the key properties of 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol?
4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol has a molecular weight of 308.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol is sourced from PubChem (CID 83934527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).