3-propan-2-ylphenolate

C9H11O- — CID 101030156

IUPAC3-propan-2-ylphenolate
SMILESCC(C)c1cccc([O-])c1
InChIInChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3/p-1
InChIKeyVLJSLTNSFSOYQR-UHFFFAOYSA-M
MW135.19 g/mol
LogP1.88
Rot. Bonds1

About 3-propan-2-ylphenolate

3-propan-2-ylphenolate (PubChem CID 101030156) has the molecular formula C9H11O- and a molecular weight of 135.19 g/mol. Its IUPAC name is 3-propan-2-ylphenolate.

Molecular Properties

Compound Name3-propan-2-ylphenolate
PubChem CID101030156
Molecular FormulaC9H11O-
Molecular Weight135.19 g/mol
Exact Mass135.08
IUPAC Name3-propan-2-ylphenolate
SMILESCC(C)c1cccc([O-])c1
InChIInChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3/p-1
InChIKeyVLJSLTNSFSOYQR-UHFFFAOYSA-M
XLogP1.88
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
2-methyl-1-(3-propan-2-ylphenyl)propan-1-ol
CID 22486943
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
1,3-di(propan-2-yl)benzene;2,6-di(propan-2-yl)pyridine
CID 158378690
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
(1S,2S)-1-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 130804056
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
benzene;cumene
CID 157215889

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylphenolate?
The IUPAC name of 3-propan-2-ylphenolate (CID 101030156) is 3-propan-2-ylphenolate.
What is the SMILES notation for 3-propan-2-ylphenolate?
The canonical SMILES for 3-propan-2-ylphenolate is CC(C)c1cccc([O-])c1.
What is the InChIKey of 3-propan-2-ylphenolate?
The InChIKey is VLJSLTNSFSOYQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3/p-1.
What are the key properties of 3-propan-2-ylphenolate?
3-propan-2-ylphenolate has a molecular weight of 135.19 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylphenolate is sourced from PubChem (CID 101030156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).