4,4-dimethyl-3-phenylpentane-1,3-diol

C13H20O2 — CID 135018843

IUPAC4,4-dimethyl-3-phenylpentane-1,3-diol
SMILESCC(C)(C)C(O)(CCO)c1ccccc1
InChIInChI=1S/C13H20O2/c1-12(2,3)13(15,9-10-14)11-7-5-4-6-8-11/h4-8,14-15H,9-10H2,1-3H3
InChIKeyURKPVQSMUPZRSV-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.30
Rot. Bonds3

About 4,4-dimethyl-3-phenylpentane-1,3-diol

4,4-dimethyl-3-phenylpentane-1,3-diol (PubChem CID 135018843) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,4-dimethyl-3-phenylpentane-1,3-diol.

Molecular Properties

Compound Name4,4-dimethyl-3-phenylpentane-1,3-diol
PubChem CID135018843
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,4-dimethyl-3-phenylpentane-1,3-diol
SMILESCC(C)(C)C(O)(CCO)c1ccccc1
InChIInChI=1S/C13H20O2/c1-12(2,3)13(15,9-10-14)11-7-5-4-6-8-11/h4-8,14-15H,9-10H2,1-3H3
InChIKeyURKPVQSMUPZRSV-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-phenylpentane-1,5-diol
CID 3019682
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
3-tritylpentane-1,3,5-triol
CID 139808221
(3R)-3-amino-3-phenylbutan-1-ol
CID 96656008
(3S)-3-(methylamino)-3-phenylbutan-1-ol
CID 174606710
3-phenyl-3-trimethylsilylbutan-1-ol
CID 15889374
6-phenylheptane-1,6-diol
CID 11310303
4-hydroxy-2-methyl-2-phenylbutanal
CID 88582805
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
3,3-dimethyl-2-phenyl-1-pyrrolidin-1-ylbutan-2-ol;hydrochloride
CID 11972143
5-methyl-3-phenylhex-5-ene-1,3-diol
CID 90346624
3-[(2-hydroxy-2-phenylpropyl)amino]-3-methylpentan-1-ol
CID 114154109

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-phenylpentane-1,3-diol?
The IUPAC name of 4,4-dimethyl-3-phenylpentane-1,3-diol (CID 135018843) is 4,4-dimethyl-3-phenylpentane-1,3-diol.
What is the SMILES notation for 4,4-dimethyl-3-phenylpentane-1,3-diol?
The canonical SMILES for 4,4-dimethyl-3-phenylpentane-1,3-diol is CC(C)(C)C(O)(CCO)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-3-phenylpentane-1,3-diol?
The InChIKey is URKPVQSMUPZRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)13(15,9-10-14)11-7-5-4-6-8-11/h4-8,14-15H,9-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-phenylpentane-1,3-diol?
4,4-dimethyl-3-phenylpentane-1,3-diol has a molecular weight of 208.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-phenylpentane-1,3-diol is sourced from PubChem (CID 135018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).