1-Phenyl-3-methyl-3-pentanol

C12H18O — CID 61516

IUPAC3-methyl-1-phenylpentan-3-ol
SMILESCCC(C)(CCC1=CC=CC=C1)O
InChIInChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
InChIKeyAEJRTNBCFUOSEM-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.00
Rot. Bonds4

About 1-Phenyl-3-methyl-3-pentanol

1-Phenyl-3-methyl-3-pentanol (PubChem CID 61516) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-methyl-1-phenylpentan-3-ol.

Molecular Properties

Compound Name1-Phenyl-3-methyl-3-pentanol
PubChem CID61516
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-methyl-1-phenylpentan-3-ol
SMILESCCC(C)(CCC1=CC=CC=C1)O
InChIInChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
InChIKeyAEJRTNBCFUOSEM-UHFFFAOYSA-N
XLogP3.00
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity138

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Phenyl-2-propanol
CID 12053
2-Phenylethanol
CID 6054
Benzenepropanol
CID 31234
2-Methyl-4-phenyl-2-butanol
CID 7632
2-Methyl-1-phenyl-2-propanol
CID 7531
alpha-(2-Methylpropyl)benzeneethanol
CID 62661
2-Phenyl-1-propanol
CID 14295
4-Phenyl-2-butanol
CID 61302
5-Phenyl-1-pentanol
CID 61523
2-Pentylcinnamic alcohol
CID 5368491
2-Methyl-4-phenyl-2-butyl acetate
CID 7633
1-Phenyl-2-pentanol
CID 61202

Frequently Asked Questions

What is the IUPAC name of 1-Phenyl-3-methyl-3-pentanol?
The IUPAC name of 1-Phenyl-3-methyl-3-pentanol (CID 61516) is 3-methyl-1-phenylpentan-3-ol.
What is the SMILES notation for 1-Phenyl-3-methyl-3-pentanol?
The canonical SMILES for 1-Phenyl-3-methyl-3-pentanol is CCC(C)(CCC1=CC=CC=C1)O.
What is the InChIKey of 1-Phenyl-3-methyl-3-pentanol?
The InChIKey is AEJRTNBCFUOSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of 1-Phenyl-3-methyl-3-pentanol?
1-Phenyl-3-methyl-3-pentanol has a molecular weight of 178.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Phenyl-3-methyl-3-pentanol is sourced from PubChem (CID 61516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).