4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid

C16H22O5 — CID 155898867

IUPAC4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
SMILESCCC(CCC(C)O)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22O5/c1-3-12(5-4-11(2)17)10-21-16(20)14-8-6-13(7-9-14)15(18)19/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyODRKAFOVPBFSIN-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds8

About 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid

4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid (PubChem CID 155898867) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
PubChem CID155898867
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
SMILESCCC(CCC(C)O)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22O5/c1-3-12(5-4-11(2)17)10-21-16(20)14-8-6-13(7-9-14)15(18)19/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyODRKAFOVPBFSIN-UHFFFAOYSA-N
XLogP2.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid?
The IUPAC name of 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid (CID 155898867) is 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid.
What is the SMILES notation for 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid?
The canonical SMILES for 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid is CCC(CCC(C)O)COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid?
The InChIKey is ODRKAFOVPBFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-12(5-4-11(2)17)10-21-16(20)14-8-6-13(7-9-14)15(18)19/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,18,19).
What are the key properties of 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid?
4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid is sourced from PubChem (CID 155898867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).