3-methyl-1-phenylbutane-1,3-diol

C11H16O2 — CID 11105956

IUPAC3-methyl-1-phenylbutane-1,3-diol
SMILESCC(C)(O)CC(O)c1ccccc1
InChIInChI=1S/C11H16O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKeyIZZXPXZRVVXKFU-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.88
Rot. Bonds3

About 3-methyl-1-phenylbutane-1,3-diol

3-methyl-1-phenylbutane-1,3-diol (PubChem CID 11105956) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyl-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name3-methyl-1-phenylbutane-1,3-diol
PubChem CID11105956
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-methyl-1-phenylbutane-1,3-diol
SMILESCC(C)(O)CC(O)c1ccccc1
InChIInChI=1S/C11H16O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKeyIZZXPXZRVVXKFU-UHFFFAOYSA-N
XLogP1.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylbutane-1,3-diol?
The IUPAC name of 3-methyl-1-phenylbutane-1,3-diol (CID 11105956) is 3-methyl-1-phenylbutane-1,3-diol.
What is the SMILES notation for 3-methyl-1-phenylbutane-1,3-diol?
The canonical SMILES for 3-methyl-1-phenylbutane-1,3-diol is CC(C)(O)CC(O)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenylbutane-1,3-diol?
The InChIKey is IZZXPXZRVVXKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3.
What are the key properties of 3-methyl-1-phenylbutane-1,3-diol?
3-methyl-1-phenylbutane-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylbutane-1,3-diol is sourced from PubChem (CID 11105956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).