(2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate

C12H15NO4 — CID 54302766

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate
SMILESCC=CC(=CC)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H15NO4/c1-3-5-9(4-2)8-12(16)17-13-10(14)6-7-11(13)15/h3-7,14-15H,8H2,1-2H3
InChIKeySFKAIYUFDLQAGQ-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.77
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate

(2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate (PubChem CID 54302766) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate
PubChem CID54302766
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate
SMILESCC=CC(=CC)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H15NO4/c1-3-5-9(4-2)8-12(16)17-13-10(14)6-7-11(13)15/h3-7,14-15H,8H2,1-2H3
InChIKeySFKAIYUFDLQAGQ-UHFFFAOYSA-N
XLogP1.77
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylate
CID 53669639
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate (CID 54302766) is (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate is CC=CC(=CC)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate?
The InChIKey is SFKAIYUFDLQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-5-9(4-2)8-12(16)17-13-10(14)6-7-11(13)15/h3-7,14-15H,8H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate?
(2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate has a molecular weight of 237.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate is sourced from PubChem (CID 54302766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).