(2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate

C13H21NO5 — CID 91056222

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate
SMILESCOC(C)CCCC(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H21NO5/c1-9(5-4-6-10(2)18-3)13(17)19-14-11(15)7-8-12(14)16/h7-10,15-16H,4-6H2,1-3H3
InChIKeyRDBAOGKUKYFUBC-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.70
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate

(2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate (PubChem CID 91056222) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate
PubChem CID91056222
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate
SMILESCOC(C)CCCC(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H21NO5/c1-9(5-4-6-10(2)18-3)13(17)19-14-11(15)7-8-12(14)16/h7-10,15-16H,4-6H2,1-3H3
InChIKeyRDBAOGKUKYFUBC-UHFFFAOYSA-N
XLogP1.70
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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) 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
(2,5-Dihydroxypyrrol-1-yl) 10-[ethoxy(fluoro)phosphoryl]decanoate
CID 91052235
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 91306777
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate (CID 91056222) is (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate is COC(C)CCCC(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate?
The InChIKey is RDBAOGKUKYFUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(5-4-6-10(2)18-3)13(17)19-14-11(15)7-8-12(14)16/h7-10,15-16H,4-6H2,1-3H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate?
(2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate has a molecular weight of 271.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-methoxy-2-methylheptanoate is sourced from PubChem (CID 91056222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).