4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H17NO6 — CID 123621646

IUPAC4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1CCC(C(=O)O)CC1)On1c(O)ccc1O
InChIInChI=1S/C13H17NO6/c15-10-5-6-11(16)14(10)20-12(17)7-8-1-3-9(4-2-8)13(18)19/h5-6,8-9,15-16H,1-4,7H2,(H,18,19)
InChIKeyAWIYKSPOLBORBL-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.14
Rot. Bonds4

About 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 123621646) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID123621646
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1CCC(C(=O)O)CC1)On1c(O)ccc1O
InChIInChI=1S/C13H17NO6/c15-10-5-6-11(16)14(10)20-12(17)7-8-1-3-9(4-2-8)13(18)19/h5-6,8-9,15-16H,1-4,7H2,(H,18,19)
InChIKeyAWIYKSPOLBORBL-UHFFFAOYSA-N
XLogP1.14
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 123621646) is 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1CCC(C(=O)O)CC1)On1c(O)ccc1O.
What is the InChIKey of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is AWIYKSPOLBORBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c15-10-5-6-11(16)14(10)20-12(17)7-8-1-3-9(4-2-8)13(18)19/h5-6,8-9,15-16H,1-4,7H2,(H,18,19).
What are the key properties of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123621646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).