1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate

C14H19NO6 — CID 123934061

IUPAC1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)On2c(O)ccc2O)CCCCC1
InChIInChI=1S/C14H19NO6/c1-2-20-12(18)14(8-4-3-5-9-14)13(19)21-15-10(16)6-7-11(15)17/h6-7,16-17H,2-5,8-9H2,1H3
InChIKeyVBYRTLONBZXTJS-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.37
Rot. Bonds4

About 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate

1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate (PubChem CID 123934061) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate
PubChem CID123934061
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)On2c(O)ccc2O)CCCCC1
InChIInChI=1S/C14H19NO6/c1-2-20-12(18)14(8-4-3-5-9-14)13(19)21-15-10(16)6-7-11(15)17/h6-7,16-17H,2-5,8-9H2,1H3
InChIKeyVBYRTLONBZXTJS-UHFFFAOYSA-N
XLogP1.37
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405
(2,5-Dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoate
CID 124036450
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
1-O-butyl 3-O-(2,5-dihydroxypyrrol-1-yl) 2-(4-aminobutyl)propanedioate
CID 53689682
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
(2,5-Dihydroxypyrrol-1-yl) heptanoate
CID 53945979
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831
(2,5-Dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate
CID 54005244

Frequently Asked Questions

What is the IUPAC name of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate?
The IUPAC name of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate (CID 123934061) is 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)On2c(O)ccc2O)CCCCC1.
What is the InChIKey of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate?
The InChIKey is VBYRTLONBZXTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-2-20-12(18)14(8-4-3-5-9-14)13(19)21-15-10(16)6-7-11(15)17/h6-7,16-17H,2-5,8-9H2,1H3.
What are the key properties of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate?
1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 123934061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).