2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate

C16H19O6- — CID 155650683

IUPAC2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
SMILESCCC1(OC(=O)COc2ccc([O-])c(C(=O)O)c2)CCCC1
InChIInChI=1S/C16H20O6/c1-2-16(7-3-4-8-16)22-14(18)10-21-11-5-6-13(17)12(9-11)15(19)20/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,19,20)/p-1
InChIKeyUBXYQOKXXQBDOA-UHFFFAOYSA-M
MW307.32 g/mol
LogP2.10
Rot. Bonds6

About 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate

2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate (PubChem CID 155650683) has the molecular formula C16H19O6- and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
PubChem CID155650683
Molecular FormulaC16H19O6-
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
SMILESCCC1(OC(=O)COc2ccc([O-])c(C(=O)O)c2)CCCC1
InChIInChI=1S/C16H20O6/c1-2-16(7-3-4-8-16)22-14(18)10-21-11-5-6-13(17)12(9-11)15(19)20/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,19,20)/p-1
InChIKeyUBXYQOKXXQBDOA-UHFFFAOYSA-M
XLogP2.10
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate?
The IUPAC name of 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate (CID 155650683) is 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate.
What is the SMILES notation for 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate?
The canonical SMILES for 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate is CCC1(OC(=O)COc2ccc([O-])c(C(=O)O)c2)CCCC1.
What is the InChIKey of 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate?
The InChIKey is UBXYQOKXXQBDOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O6/c1-2-16(7-3-4-8-16)22-14(18)10-21-11-5-6-13(17)12(9-11)15(19)20/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate?
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate has a molecular weight of 307.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate is sourced from PubChem (CID 155650683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).