2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol

C17H28O3 — CID 83935115

IUPAC2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCOc1ccc(CCC(CO)CO)cc1C(C)C
InChIInChI=1S/C17H28O3/c1-4-9-20-17-8-7-14(10-16(17)13(2)3)5-6-15(11-18)12-19/h7-8,10,13,15,18-19H,4-6,9,11-12H2,1-3H3
InChIKeyNSRXXNZVQXFOQH-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.13
Rot. Bonds9

About 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol

2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol (PubChem CID 83935115) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
PubChem CID83935115
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCOc1ccc(CCC(CO)CO)cc1C(C)C
InChIInChI=1S/C17H28O3/c1-4-9-20-17-8-7-14(10-16(17)13(2)3)5-6-15(11-18)12-19/h7-8,10,13,15,18-19H,4-6,9,11-12H2,1-3H3
InChIKeyNSRXXNZVQXFOQH-UHFFFAOYSA-N
XLogP3.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
CID 83934685
5-(3,4-dipropoxyphenyl)pentane-2,3-diol
CID 83932064
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
2-[2-(2,3-dimethyl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83939972
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
4-(3-chloro-4-propoxyphenyl)butan-2-amine
CID 83952879
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
2-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83934434
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
2-[2-(3-propan-2-yl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83935077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol (CID 83935115) is 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol is CCCOc1ccc(CCC(CO)CO)cc1C(C)C.
What is the InChIKey of 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol?
The InChIKey is NSRXXNZVQXFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-9-20-17-8-7-14(10-16(17)13(2)3)5-6-15(11-18)12-19/h7-8,10,13,15,18-19H,4-6,9,11-12H2,1-3H3.
What are the key properties of 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol?
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol has a molecular weight of 280.41 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 83935115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).