2-(4-methylpentyl)-2-phenylpropane-1,3-diol

C15H24O2 — CID 83168289

IUPAC2-(4-methylpentyl)-2-phenylpropane-1,3-diol
SMILESCC(C)CCCC(CO)(CO)c1ccccc1
InChIInChI=1S/C15H24O2/c1-13(2)7-6-10-15(11-16,12-17)14-8-4-3-5-9-14/h3-5,8-9,13,16-17H,6-7,10-12H2,1-2H3
InChIKeyJKCMVGZIWDEFKZ-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.74
Rot. Bonds7

About 2-(4-methylpentyl)-2-phenylpropane-1,3-diol

2-(4-methylpentyl)-2-phenylpropane-1,3-diol (PubChem CID 83168289) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(4-methylpentyl)-2-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-(4-methylpentyl)-2-phenylpropane-1,3-diol
PubChem CID83168289
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name2-(4-methylpentyl)-2-phenylpropane-1,3-diol
SMILESCC(C)CCCC(CO)(CO)c1ccccc1
InChIInChI=1S/C15H24O2/c1-13(2)7-6-10-15(11-16,12-17)14-8-4-3-5-9-14/h3-5,8-9,13,16-17H,6-7,10-12H2,1-2H3
InChIKeyJKCMVGZIWDEFKZ-UHFFFAOYSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-2-phenylpropane-1,3-diol
CID 79449681
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
2-(aminomethyl)-2-(4-fluorophenyl)-6-methylheptan-1-ol
CID 106505955
2-(aminomethyl)-4-methyl-2-phenylpentan-1-ol
CID 106508028
6-methyl-2,2-diphenylheptanoic acid
CID 141362939
2-(aminomethyl)-2-(2-fluorophenyl)-6-methylheptan-1-ol
CID 106507214
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-(2-methylpentyl)-2-phenylpropane-1,3-diol
CID 79449866
2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79450861
2-ethyl-6-methyl-2-phenylheptanoic acid
CID 83158043
3,7-dimethyloctan-3-ol;2-phenylbutan-2-ol
CID 159895945

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentyl)-2-phenylpropane-1,3-diol?
The IUPAC name of 2-(4-methylpentyl)-2-phenylpropane-1,3-diol (CID 83168289) is 2-(4-methylpentyl)-2-phenylpropane-1,3-diol.
What is the SMILES notation for 2-(4-methylpentyl)-2-phenylpropane-1,3-diol?
The canonical SMILES for 2-(4-methylpentyl)-2-phenylpropane-1,3-diol is CC(C)CCCC(CO)(CO)c1ccccc1.
What is the InChIKey of 2-(4-methylpentyl)-2-phenylpropane-1,3-diol?
The InChIKey is JKCMVGZIWDEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)7-6-10-15(11-16,12-17)14-8-4-3-5-9-14/h3-5,8-9,13,16-17H,6-7,10-12H2,1-2H3.
What are the key properties of 2-(4-methylpentyl)-2-phenylpropane-1,3-diol?
2-(4-methylpentyl)-2-phenylpropane-1,3-diol has a molecular weight of 236.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)-2-phenylpropane-1,3-diol is sourced from PubChem (CID 83168289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).