4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid

C16H22O7 — CID 20519540

IUPAC4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCCCO)c(CCO)c1CCO
InChIInChI=1S/C16H22O7/c17-7-1-2-10-23-16(22)14-4-3-13(15(20)21)11(5-8-18)12(14)6-9-19/h3-4,17-19H,1-2,5-10H2,(H,20,21)
InChIKeyUSVRSESWRSWCAQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.38
Rot. Bonds10

About 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid

4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid (PubChem CID 20519540) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid
PubChem CID20519540
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCCCO)c(CCO)c1CCO
InChIInChI=1S/C16H22O7/c17-7-1-2-10-23-16(22)14-4-3-13(15(20)21)11(5-8-18)12(14)6-9-19/h3-4,17-19H,1-2,5-10H2,(H,20,21)
InChIKeyUSVRSESWRSWCAQ-UHFFFAOYSA-N
XLogP0.38
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-3-(3-hydroxypropyl)terephthalic acid
CID 175802536
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
CID 140978667
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid?
The IUPAC name of 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid (CID 20519540) is 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid.
What is the SMILES notation for 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid?
The canonical SMILES for 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid is O=C(O)c1ccc(C(=O)OCCCCO)c(CCO)c1CCO.
What is the InChIKey of 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid?
The InChIKey is USVRSESWRSWCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c17-7-1-2-10-23-16(22)14-4-3-13(15(20)21)11(5-8-18)12(14)6-9-19/h3-4,17-19H,1-2,5-10H2,(H,20,21).
What are the key properties of 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid?
4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid is sourced from PubChem (CID 20519540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).