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

C13H20O2 — CID 14869149

IUPAC4,4-dimethyl-1-phenylpentane-1,3-diol
SMILESCC(C)(C)C(O)CC(O)c1ccccc1
InChIInChI=1S/C13H20O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11-12,14-15H,9H2,1-3H3
InChIKeyLDKYCWVDNYEZKC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.52
Rot. Bonds3

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

4,4-dimethyl-1-phenylpentane-1,3-diol (PubChem CID 14869149) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenylpentane-1,3-diol.

Molecular Properties

Compound Name4,4-dimethyl-1-phenylpentane-1,3-diol
PubChem CID14869149
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,4-dimethyl-1-phenylpentane-1,3-diol
SMILESCC(C)(C)C(O)CC(O)c1ccccc1
InChIInChI=1S/C13H20O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11-12,14-15H,9H2,1-3H3
InChIKeyLDKYCWVDNYEZKC-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
CID 134976119
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
1-phenyl-2-phosphanylethanol
CID 572080
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
(2R,4R)-4-phenylbutane-1,2,4-triol
CID 14940547
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
2,6-diamino-2,6-dimethyl-5-phenylheptan-3-ol;methane
CID 159372563
4-methyl-1-phenylpent-4-ene-1,3-diol
CID 13461017
1-phenylpropan-1-ol;hydrate
CID 156782934

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenylpentane-1,3-diol?
The IUPAC name of 4,4-dimethyl-1-phenylpentane-1,3-diol (CID 14869149) is 4,4-dimethyl-1-phenylpentane-1,3-diol.
What is the SMILES notation for 4,4-dimethyl-1-phenylpentane-1,3-diol?
The canonical SMILES for 4,4-dimethyl-1-phenylpentane-1,3-diol is CC(C)(C)C(O)CC(O)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-1-phenylpentane-1,3-diol?
The InChIKey is LDKYCWVDNYEZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11-12,14-15H,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-phenylpentane-1,3-diol?
4,4-dimethyl-1-phenylpentane-1,3-diol has a molecular weight of 208.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenylpentane-1,3-diol is sourced from PubChem (CID 14869149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).