2-methyl-4-phenylbutane-1,1-diol

C11H16O2 — CID 20647936

IUPAC2-methyl-4-phenylbutane-1,1-diol
SMILESCC(CCc1ccccc1)C(O)O
InChIInChI=1S/C11H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyUBSGUVGUSOXTTQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.57
Rot. Bonds4

About 2-methyl-4-phenylbutane-1,1-diol

2-methyl-4-phenylbutane-1,1-diol (PubChem CID 20647936) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-methyl-4-phenylbutane-1,1-diol.

Molecular Properties

Compound Name2-methyl-4-phenylbutane-1,1-diol
PubChem CID20647936
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-methyl-4-phenylbutane-1,1-diol
SMILESCC(CCc1ccccc1)C(O)O
InChIInChI=1S/C11H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyUBSGUVGUSOXTTQ-UHFFFAOYSA-N
XLogP1.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.57
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

3,4-dimethylhexylbenzene
CID 72602417
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
3-methyl-6-phenylhexan-2-ol
CID 54498182
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
(1-chloro-2-methyl-4-phenylbutyl)benzene
CID 86095449
(Z,3R)-1-phenylhex-4-en-3-ol
CID 129363881
ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564
(2R)-4-phenylbutane-2-thiol
CID 28974861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylbutane-1,1-diol?
The IUPAC name of 2-methyl-4-phenylbutane-1,1-diol (CID 20647936) is 2-methyl-4-phenylbutane-1,1-diol.
What is the SMILES notation for 2-methyl-4-phenylbutane-1,1-diol?
The canonical SMILES for 2-methyl-4-phenylbutane-1,1-diol is CC(CCc1ccccc1)C(O)O.
What is the InChIKey of 2-methyl-4-phenylbutane-1,1-diol?
The InChIKey is UBSGUVGUSOXTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3.
What are the key properties of 2-methyl-4-phenylbutane-1,1-diol?
2-methyl-4-phenylbutane-1,1-diol has a molecular weight of 180.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylbutane-1,1-diol is sourced from PubChem (CID 20647936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).