2-butyl-2-(4-methylphenyl)propane-1,3-diol

C14H22O2 — CID 79449599

IUPAC2-butyl-2-(4-methylphenyl)propane-1,3-diol
SMILESCCCCC(CO)(CO)c1ccc(C)cc1
InChIInChI=1S/C14H22O2/c1-3-4-9-14(10-15,11-16)13-7-5-12(2)6-8-13/h5-8,15-16H,3-4,9-11H2,1-2H3
InChIKeyIRRNARKEMOBPRN-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.41
Rot. Bonds6

About 2-butyl-2-(4-methylphenyl)propane-1,3-diol

2-butyl-2-(4-methylphenyl)propane-1,3-diol (PubChem CID 79449599) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-butyl-2-(4-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-(4-methylphenyl)propane-1,3-diol
PubChem CID79449599
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-butyl-2-(4-methylphenyl)propane-1,3-diol
SMILESCCCCC(CO)(CO)c1ccc(C)cc1
InChIInChI=1S/C14H22O2/c1-3-4-9-14(10-15,11-16)13-7-5-12(2)6-8-13/h5-8,15-16H,3-4,9-11H2,1-2H3
InChIKeyIRRNARKEMOBPRN-UHFFFAOYSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(4-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-butyl-2-(4-methylphenyl)propane-1,3-diol (CID 79449599) is 2-butyl-2-(4-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-butyl-2-(4-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-butyl-2-(4-methylphenyl)propane-1,3-diol is CCCCC(CO)(CO)c1ccc(C)cc1.
What is the InChIKey of 2-butyl-2-(4-methylphenyl)propane-1,3-diol?
The InChIKey is IRRNARKEMOBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-9-14(10-15,11-16)13-7-5-12(2)6-8-13/h5-8,15-16H,3-4,9-11H2,1-2H3.
What are the key properties of 2-butyl-2-(4-methylphenyl)propane-1,3-diol?
2-butyl-2-(4-methylphenyl)propane-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(4-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79449599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).