4-carboxy-2-(3-methylbut-2-enyl)phenolate

C12H13O3- — CID 54746231

IUPAC4-carboxy-2-(3-methylbut-2-enyl)phenolate
SMILESCC(C)=CCc1cc(C(=O)O)ccc1[O-]
InChIInChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1
InChIKeyLBSJJNAMGVDGCU-UHFFFAOYSA-M
MW205.23 g/mol
LogP1.97
Rot. Bonds3

About 4-carboxy-2-(3-methylbut-2-enyl)phenolate

4-carboxy-2-(3-methylbut-2-enyl)phenolate (PubChem CID 54746231) has the molecular formula C12H13O3- and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-carboxy-2-(3-methylbut-2-enyl)phenolate.

Molecular Properties

Compound Name4-carboxy-2-(3-methylbut-2-enyl)phenolate
PubChem CID54746231
Molecular FormulaC12H13O3-
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name4-carboxy-2-(3-methylbut-2-enyl)phenolate
SMILESCC(C)=CCc1cc(C(=O)O)ccc1[O-]
InChIInChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1
InChIKeyLBSJJNAMGVDGCU-UHFFFAOYSA-M
XLogP1.97
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxybenzoic Acid
CID 135
Methylparaben
CID 7456
Propylparaben
CID 7175
Butylparaben
CID 7184
Ethylparaben
CID 8434
Hydroxyphenylacetic acid
CID 127
4'-Hydroxyacetophenone
CID 7469
3-Methylsalicylic Acid
CID 6738
2,4-Dihydroxybenzoic Acid
CID 1491
Heptyl p-hydroxybenzoate
CID 14138
2',4'-Dihydroxyacetophenone
CID 6990
4,4'-Dihydroxybenzophenone
CID 69150

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2-(3-methylbut-2-enyl)phenolate?
The IUPAC name of 4-carboxy-2-(3-methylbut-2-enyl)phenolate (CID 54746231) is 4-carboxy-2-(3-methylbut-2-enyl)phenolate.
What is the SMILES notation for 4-carboxy-2-(3-methylbut-2-enyl)phenolate?
The canonical SMILES for 4-carboxy-2-(3-methylbut-2-enyl)phenolate is CC(C)=CCc1cc(C(=O)O)ccc1[O-].
What is the InChIKey of 4-carboxy-2-(3-methylbut-2-enyl)phenolate?
The InChIKey is LBSJJNAMGVDGCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 4-carboxy-2-(3-methylbut-2-enyl)phenolate?
4-carboxy-2-(3-methylbut-2-enyl)phenolate has a molecular weight of 205.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2-(3-methylbut-2-enyl)phenolate is sourced from PubChem (CID 54746231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).