6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid

C20H26N2O3 — CID 10521263

IUPAC6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid
SMILESC=C(CCCCC(=O)O)c1[nH]c(/C=C2\NC(=O)C(C)=C2C)c(C)c1C
InChIInChI=1S/C20H26N2O3/c1-11(8-6-7-9-18(23)24)19-14(4)12(2)16(21-19)10-17-13(3)15(5)20(25)22-17/h10,21H,1,6-9H2,2-5H3,(H,22,25)(H,23,24)/b17-10-
InChIKeyFAWVWBSAIKYTKK-YVLHZVERSA-N
MW342.44 g/mol
LogP4.10
Rot. Bonds7

About 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid

6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid (PubChem CID 10521263) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid.

Molecular Properties

Compound Name6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid
PubChem CID10521263
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid
SMILESC=C(CCCCC(=O)O)c1[nH]c(/C=C2\NC(=O)C(C)=C2C)c(C)c1C
InChIInChI=1S/C20H26N2O3/c1-11(8-6-7-9-18(23)24)19-14(4)12(2)16(21-19)10-17-13(3)15(5)20(25)22-17/h10,21H,1,6-9H2,2-5H3,(H,22,25)(H,23,24)/b17-10-
InChIKeyFAWVWBSAIKYTKK-YVLHZVERSA-N
XLogP4.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 13157977
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 24969857
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 134814229
2-aminopropanoic acid;3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 70180955
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 154815641
5-[(E)-[(5E)-5-[[5-[(E)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethylpyrrol-2-one
CID 177458148
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid;hydrogen peroxide
CID 173397116
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-methylidenepyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 58612463
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 66588767
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 24970018
3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 171340530
18-methylnonadec-18-enoic acid
CID 123841309

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid?
The IUPAC name of 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid (CID 10521263) is 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid.
What is the SMILES notation for 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid?
The canonical SMILES for 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid is C=C(CCCCC(=O)O)c1[nH]c(/C=C2\NC(=O)C(C)=C2C)c(C)c1C.
What is the InChIKey of 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid?
The InChIKey is FAWVWBSAIKYTKK-YVLHZVERSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-11(8-6-7-9-18(23)24)19-14(4)12(2)16(21-19)10-17-13(3)15(5)20(25)22-17/h10,21H,1,6-9H2,2-5H3,(H,22,25)(H,23,24)/b17-10-.
What are the key properties of 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid?
6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]hept-6-enoic acid is sourced from PubChem (CID 10521263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).