decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate

C20H35NO4 — CID 123756625

IUPACdecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCOC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-12-17-25-20(24)13-10-9-11-16-21-18(22)14-15-19(21)23/h14-15,22-23H,2-13,16-17H2,1H3
InChIKeyYCHGMFLUMZHXFP-UHFFFAOYSA-N
MW353.50 g/mol
LogP5.14
Rot. Bonds15

About decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate

decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate (PubChem CID 123756625) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate.

Molecular Properties

Compound Namedecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
PubChem CID123756625
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Namedecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCOC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-12-17-25-20(24)13-10-9-11-16-21-18(22)14-15-19(21)23/h14-15,22-23H,2-13,16-17H2,1H3
InChIKeyYCHGMFLUMZHXFP-UHFFFAOYSA-N
XLogP5.14
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
18-(2,5-Dihydroxypyrrol-1-yl)-2-sulfooctadec-9-enoic acid
CID 53808774
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
16-(2,5-Dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
CID 91219946
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
1-Octadecylpyrrole-2,5-diol
CID 53699736
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629

Frequently Asked Questions

What is the IUPAC name of decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
The IUPAC name of decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate (CID 123756625) is decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate.
What is the SMILES notation for decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
The canonical SMILES for decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate is CCCCCCCCCCOC(=O)CCCCCn1c(O)ccc1O.
What is the InChIKey of decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
The InChIKey is YCHGMFLUMZHXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-12-17-25-20(24)13-10-9-11-16-21-18(22)14-15-19(21)23/h14-15,22-23H,2-13,16-17H2,1H3.
What are the key properties of decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate has a molecular weight of 353.50 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate is sourced from PubChem (CID 123756625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).