2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate

C21H35NO8 — CID 90973399

IUPAC2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35NO8/c1-2-3-4-5-6-7-8-9-10-11-20(25)28-16-14-27-15-17-29-21(26)30-22-18(23)12-13-19(22)24/h12-13,23-24H,2-11,14-17H2,1H3
InChIKeyCITNLXXJPAIOKH-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.95
Rot. Bonds17

About 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate

2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate (PubChem CID 90973399) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate.

Molecular Properties

Compound Name2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
PubChem CID90973399
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Name2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35NO8/c1-2-3-4-5-6-7-8-9-10-11-20(25)28-16-14-27-15-17-29-21(26)30-22-18(23)12-13-19(22)24/h12-13,23-24H,2-11,14-17H2,1H3
InChIKeyCITNLXXJPAIOKH-UHFFFAOYSA-N
XLogP3.95
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate?
The IUPAC name of 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate (CID 90973399) is 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate.
What is the SMILES notation for 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate?
The canonical SMILES for 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCOCCOC(=O)On1c(O)ccc1O.
What is the InChIKey of 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate?
The InChIKey is CITNLXXJPAIOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO8/c1-2-3-4-5-6-7-8-9-10-11-20(25)28-16-14-27-15-17-29-21(26)30-22-18(23)12-13-19(22)24/h12-13,23-24H,2-11,14-17H2,1H3.
What are the key properties of 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate?
2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate has a molecular weight of 429.51 g/mol, XLogP of 3.95, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate is sourced from PubChem (CID 90973399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).