(2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate

C16H27NO6 — CID 123233961

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
SMILESCOC(C)(C)CCOC(C)(C)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H27NO6/c1-15(2,21-5)10-11-22-16(3,4)9-8-14(20)23-17-12(18)6-7-13(17)19/h6-7,18-19H,8-11H2,1-5H3
InChIKeyWRFSCAMOHOGFMN-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.24
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate (PubChem CID 123233961) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
PubChem CID123233961
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
SMILESCOC(C)(C)CCOC(C)(C)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H27NO6/c1-15(2,21-5)10-11-22-16(3,4)9-8-14(20)23-17-12(18)6-7-13(17)19/h6-7,18-19H,8-11H2,1-5H3
InChIKeyWRFSCAMOHOGFMN-UHFFFAOYSA-N
XLogP2.24
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate (CID 123233961) is (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate is COC(C)(C)CCOC(C)(C)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate?
The InChIKey is WRFSCAMOHOGFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-15(2,21-5)10-11-22-16(3,4)9-8-14(20)23-17-12(18)6-7-13(17)19/h6-7,18-19H,8-11H2,1-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate has a molecular weight of 329.39 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate is sourced from PubChem (CID 123233961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).