2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol

C15H24O2 — CID 79449876

IUPAC2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)CCC(C)C
InChIInChI=1S/C15H24O2/c1-12(2)8-9-15(10-16,11-17)14-7-5-4-6-13(14)3/h4-7,12,16-17H,8-11H2,1-3H3
InChIKeyZUMHREYZRDTXPR-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol

2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol (PubChem CID 79449876) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
PubChem CID79449876
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)CCC(C)C
InChIInChI=1S/C15H24O2/c1-12(2)8-9-15(10-16,11-17)14-7-5-4-6-13(14)3/h4-7,12,16-17H,8-11H2,1-3H3
InChIKeyZUMHREYZRDTXPR-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)-2-(3-methylbutyl)propane-1,3-diol
CID 79447347
2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol
CID 113474734
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289
2-(aminomethyl)-2-(2-fluorophenyl)-6-methylheptan-1-ol
CID 106507214
2-(2-methylphenyl)-2-[2-(oxolan-2-yl)ethyl]propane-1,3-diol
CID 79450140
1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene
CID 79453500
2-[(4-chlorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450494
2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol
CID 103018844
tert-butyl N-[2-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)pentyl]carbamate
CID 106507424
2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79444656
2-(2-methylphenyl)-N-(2-methylpropyl)-2-propylpentan-1-amine
CID 63516669
2-[(2-methylphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450807

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol (CID 79449876) is 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol is Cc1ccccc1C(CO)(CO)CCC(C)C.
What is the InChIKey of 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol?
The InChIKey is ZUMHREYZRDTXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12(2)8-9-15(10-16,11-17)14-7-5-4-6-13(14)3/h4-7,12,16-17H,8-11H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol?
2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol has a molecular weight of 236.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79449876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).