2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol

C18H30O3 — CID 83934685

IUPAC2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
SMILESCC(C)COc1ccc(CCC(CO)CO)cc1C(C)C
InChIInChI=1S/C18H30O3/c1-13(2)12-21-18-8-7-15(9-17(18)14(3)4)5-6-16(10-19)11-20/h7-9,13-14,16,19-20H,5-6,10-12H2,1-4H3
InChIKeyPEECGVAIHIWMEX-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol

2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol (PubChem CID 83934685) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
PubChem CID83934685
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
SMILESCC(C)COc1ccc(CCC(CO)CO)cc1C(C)C
InChIInChI=1S/C18H30O3/c1-13(2)12-21-18-8-7-15(9-17(18)14(3)4)5-6-16(10-19)11-20/h7-9,13-14,16,19-20H,5-6,10-12H2,1-4H3
InChIKeyPEECGVAIHIWMEX-UHFFFAOYSA-N
XLogP3.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
CID 83934697
5-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-2-one
CID 83934635
2-(aminomethyl)-4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-1-ol
CID 83934656
2-ethyl-3-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]oxirane
CID 83934727
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
5-(4-methoxy-3-propan-2-ylphenyl)pentane-2,3-diol
CID 83926893
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid
CID 167687017
3-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanoic acid
CID 83958259
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol (CID 83934685) is 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol is CC(C)COc1ccc(CCC(CO)CO)cc1C(C)C.
What is the InChIKey of 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol?
The InChIKey is PEECGVAIHIWMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-13(2)12-21-18-8-7-15(9-17(18)14(3)4)5-6-16(10-19)11-20/h7-9,13-14,16,19-20H,5-6,10-12H2,1-4H3.
What are the key properties of 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol?
2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol has a molecular weight of 294.44 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 83934685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).