2-butyl-2-phenylpropane-1,3-diol

C13H20O2 — CID 79449681

IUPAC2-butyl-2-phenylpropane-1,3-diol
SMILESCCCCC(CO)(CO)c1ccccc1
InChIInChI=1S/C13H20O2/c1-2-3-9-13(10-14,11-15)12-7-5-4-6-8-12/h4-8,14-15H,2-3,9-11H2,1H3
InChIKeyNTKYYFJLVPCSQA-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.10
Rot. Bonds6

About 2-butyl-2-phenylpropane-1,3-diol

2-butyl-2-phenylpropane-1,3-diol (PubChem CID 79449681) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-butyl-2-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-phenylpropane-1,3-diol
PubChem CID79449681
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-butyl-2-phenylpropane-1,3-diol
SMILESCCCCC(CO)(CO)c1ccccc1
InChIInChI=1S/C13H20O2/c1-2-3-9-13(10-14,11-15)12-7-5-4-6-8-12/h4-8,14-15H,2-3,9-11H2,1H3
InChIKeyNTKYYFJLVPCSQA-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
5-butylhexadecan-5-ylbenzene
CID 173084700
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79449979
1,1-diphenylpentan-1-amine
CID 10263654
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
2-(2-tert-butylsulfanylethyl)-2-phenylpropane-1,3-diol
CID 114271574

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-phenylpropane-1,3-diol?
The IUPAC name of 2-butyl-2-phenylpropane-1,3-diol (CID 79449681) is 2-butyl-2-phenylpropane-1,3-diol.
What is the SMILES notation for 2-butyl-2-phenylpropane-1,3-diol?
The canonical SMILES for 2-butyl-2-phenylpropane-1,3-diol is CCCCC(CO)(CO)c1ccccc1.
What is the InChIKey of 2-butyl-2-phenylpropane-1,3-diol?
The InChIKey is NTKYYFJLVPCSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-9-13(10-14,11-15)12-7-5-4-6-8-12/h4-8,14-15H,2-3,9-11H2,1H3.
What are the key properties of 2-butyl-2-phenylpropane-1,3-diol?
2-butyl-2-phenylpropane-1,3-diol has a molecular weight of 208.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-phenylpropane-1,3-diol is sourced from PubChem (CID 79449681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).