(2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate

C21H37NO6 — CID 91317602

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate
SMILESCCCOC(C)(CC)CCOC(CC)(CC)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H37NO6/c1-6-15-26-20(5,7-2)14-16-27-21(8-3,9-4)13-12-19(25)28-22-17(23)10-11-18(22)24/h10-11,23-24H,6-9,12-16H2,1-5H3
InChIKeyYCUFBCOZNKEYAO-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.20
Rot. Bonds14

About (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate

(2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate (PubChem CID 91317602) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate
PubChem CID91317602
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate
SMILESCCCOC(C)(CC)CCOC(CC)(CC)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H37NO6/c1-6-15-26-20(5,7-2)14-16-27-21(8-3,9-4)13-12-19(25)28-22-17(23)10-11-18(22)24/h10-11,23-24H,6-9,12-16H2,1-5H3
InChIKeyYCUFBCOZNKEYAO-UHFFFAOYSA-N
XLogP4.20
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.20
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-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate (CID 91317602) is (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate is CCCOC(C)(CC)CCOC(CC)(CC)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate?
The InChIKey is YCUFBCOZNKEYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c1-6-15-26-20(5,7-2)14-16-27-21(8-3,9-4)13-12-19(25)28-22-17(23)10-11-18(22)24/h10-11,23-24H,6-9,12-16H2,1-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate has a molecular weight of 399.53 g/mol, XLogP of 4.20, 14 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-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate is sourced from PubChem (CID 91317602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).