6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene

C16H17O4- — CID 54693465

IUPAC6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene
SMILESCCc1ccccc1.Cc1c(O)ccc(C(=O)O)c1[O-]
InChIInChI=1S/C8H8O4.C8H10/c1-4-6(9)3-2-5(7(4)10)8(11)12;1-2-8-6-4-3-5-7-8/h2-3,9-10H,1H3,(H,11,12);3-7H,2H2,1H3/p-1
InChIKeyHFOASVUFWDMDPH-UHFFFAOYSA-M
MW273.31 g/mol
LogP2.72
Rot. Bonds2

About 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene

6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene (PubChem CID 54693465) has the molecular formula C16H17O4- and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene.

Molecular Properties

Compound Name6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene
PubChem CID54693465
Molecular FormulaC16H17O4-
Molecular Weight273.31 g/mol
Exact Mass273.11
IUPAC Name6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene
SMILESCCc1ccccc1.Cc1c(O)ccc(C(=O)O)c1[O-]
InChIInChI=1S/C8H8O4.C8H10/c1-4-6(9)3-2-5(7(4)10)8(11)12;1-2-8-6-4-3-5-7-8/h2-3,9-10H,1H3,(H,11,12);3-7H,2H2,1H3/p-1
InChIKeyHFOASVUFWDMDPH-UHFFFAOYSA-M
XLogP2.72
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
benzylazanium;2-carboxy-6-hydroxyphenolate
CID 86748165
butane-2,3-dione;ethylbenzene
CID 174875574
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
ethylcyclodecapentaene
CID 90861705
ethylbenzene;4-hydroxybenzoic acid
CID 67658801
2-(2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 21083111
acetic acid;ethane;ethylbenzene;methane
CID 159768897
2-carboxyphenolate;N,N-dimethylethanamine
CID 54677135
2-acetamido-3-benzyl-4-hydroxybenzoic acid
CID 146409350
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561

Frequently Asked Questions

What is the IUPAC name of 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene?
The IUPAC name of 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene (CID 54693465) is 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene.
What is the SMILES notation for 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene?
The canonical SMILES for 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene is CCc1ccccc1.Cc1c(O)ccc(C(=O)O)c1[O-].
What is the InChIKey of 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene?
The InChIKey is HFOASVUFWDMDPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4.C8H10/c1-4-6(9)3-2-5(7(4)10)8(11)12;1-2-8-6-4-3-5-7-8/h2-3,9-10H,1H3,(H,11,12);3-7H,2H2,1H3/p-1.
What are the key properties of 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene?
6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene has a molecular weight of 273.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene is sourced from PubChem (CID 54693465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).