(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate

C15H25NO5 — CID 90930859

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
SMILESCC(C)CCOC(C)(C)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25NO5/c1-11(2)8-10-20-15(3,4)9-7-14(19)21-16-12(17)5-6-13(16)18/h5-6,11,17-18H,7-10H2,1-4H3
InChIKeyXJQHDQMOPUVHCM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.48
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate

(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate (PubChem CID 90930859) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
PubChem CID90930859
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
SMILESCC(C)CCOC(C)(C)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25NO5/c1-11(2)8-10-20-15(3,4)9-7-14(19)21-16-12(17)5-6-13(16)18/h5-6,11,17-18H,7-10H2,1-4H3
InChIKeyXJQHDQMOPUVHCM-UHFFFAOYSA-N
XLogP2.48
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate (CID 90930859) is (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate is CC(C)CCOC(C)(C)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
The InChIKey is XJQHDQMOPUVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-11(2)8-10-20-15(3,4)9-7-14(19)21-16-12(17)5-6-13(16)18/h5-6,11,17-18H,7-10H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate has a molecular weight of 299.37 g/mol, XLogP of 2.48, 8 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) 4-methyl-4-(3-methylbutoxy)pentanoate is sourced from PubChem (CID 90930859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).