4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid

C17H27NO3 — CID 71332077

IUPAC4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCc1c(C=O)[nH]c(C(=O)O)c1C
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-10-11-14-13(2)16(17(20)21)18-15(14)12-19/h12,18H,3-11H2,1-2H3,(H,20,21)
InChIKeyYKMIFZDZXBSMOW-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.52
Rot. Bonds11

About 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid

4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 71332077) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID71332077
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCc1c(C=O)[nH]c(C(=O)O)c1C
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-10-11-14-13(2)16(17(20)21)18-15(14)12-19/h12,18H,3-11H2,1-2H3,(H,20,21)
InChIKeyYKMIFZDZXBSMOW-UHFFFAOYSA-N
XLogP4.52
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
CID 87990731
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 14159660
5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde
CID 57051591
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
CID 91126021
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 164678796
3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 142604481
5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid
CID 131886085
2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 87678275
4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid
CID 57328499

Frequently Asked Questions

What is the IUPAC name of 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid (CID 71332077) is 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid is CCCCCCCCCCc1c(C=O)[nH]c(C(=O)O)c1C.
What is the InChIKey of 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YKMIFZDZXBSMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-10-11-14-13(2)16(17(20)21)18-15(14)12-19/h12,18H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 71332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).