1-(4-tert-butylphenyl)propane-2,2-diol

C13H20O2 — CID 175500089

IUPAC1-(4-tert-butylphenyl)propane-2,2-diol
SMILESCC(O)(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20O2/c1-12(2,3)11-7-5-10(6-8-11)9-13(4,14)15/h5-8,14-15H,9H2,1-4H3
InChIKeyYYGDDNFEIBKTFD-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.23
Rot. Bonds2

About 1-(4-tert-butylphenyl)propane-2,2-diol

1-(4-tert-butylphenyl)propane-2,2-diol (PubChem CID 175500089) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)propane-2,2-diol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)propane-2,2-diol
PubChem CID175500089
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(4-tert-butylphenyl)propane-2,2-diol
SMILESCC(O)(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20O2/c1-12(2,3)11-7-5-10(6-8-11)9-13(4,14)15/h5-8,14-15H,9H2,1-4H3
InChIKeyYYGDDNFEIBKTFD-UHFFFAOYSA-N
XLogP2.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
CID 19697324
1-(4-hydroxyphenyl)propane-2,2-diol
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1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
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2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol
CID 11057694
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980
1-(4-tert-butylphenyl)-3-ethoxy-2-methylpropan-2-ol
CID 113493295
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
1-tert-butyl-4-ethylbenzene
CID 157359507
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
CID 162424412
CID 162424412
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)propane-2,2-diol?
The IUPAC name of 1-(4-tert-butylphenyl)propane-2,2-diol (CID 175500089) is 1-(4-tert-butylphenyl)propane-2,2-diol.
What is the SMILES notation for 1-(4-tert-butylphenyl)propane-2,2-diol?
The canonical SMILES for 1-(4-tert-butylphenyl)propane-2,2-diol is CC(O)(O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)propane-2,2-diol?
The InChIKey is YYGDDNFEIBKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)11-7-5-10(6-8-11)9-13(4,14)15/h5-8,14-15H,9H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)propane-2,2-diol?
1-(4-tert-butylphenyl)propane-2,2-diol has a molecular weight of 208.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)propane-2,2-diol is sourced from PubChem (CID 175500089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).