2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid

C14H18O7 — CID 141057144

IUPAC2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)OCC(CCO)OCCO
InChIInChI=1S/C14H18O7/c15-6-5-10(20-8-7-16)9-21-14(19)12-4-2-1-3-11(12)13(17)18/h1-4,10,15-16H,5-9H2,(H,17,18)
InChIKeyHZMBDEAFYDBYPH-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.30
Rot. Bonds9

About 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid

2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid (PubChem CID 141057144) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid
PubChem CID141057144
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)OCC(CCO)OCCO
InChIInChI=1S/C14H18O7/c15-6-5-10(20-8-7-16)9-21-14(19)12-4-2-1-3-11(12)13(17)18/h1-4,10,15-16H,5-9H2,(H,17,18)
InChIKeyHZMBDEAFYDBYPH-UHFFFAOYSA-N
XLogP0.30
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid?
The IUPAC name of 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid (CID 141057144) is 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid is O=C(O)c1ccccc1C(=O)OCC(CCO)OCCO.
What is the InChIKey of 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid?
The InChIKey is HZMBDEAFYDBYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c15-6-5-10(20-8-7-16)9-21-14(19)12-4-2-1-3-11(12)13(17)18/h1-4,10,15-16H,5-9H2,(H,17,18).
What are the key properties of 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid?
2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid is sourced from PubChem (CID 141057144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).