2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid

C17H25NO3 — CID 87678275

IUPAC2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESC=C(CCCCCC)c1[nH]c(C=O)c(C(=O)O)c1C(C)C
InChIInChI=1S/C17H25NO3/c1-5-6-7-8-9-12(4)16-14(11(2)3)15(17(20)21)13(10-19)18-16/h10-11,18H,4-9H2,1-3H3,(H,20,21)
InChIKeySPPFGYFLUMCPIA-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.63
Rot. Bonds9

About 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid

2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 87678275) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID87678275
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESC=C(CCCCCC)c1[nH]c(C=O)c(C(=O)O)c1C(C)C
InChIInChI=1S/C17H25NO3/c1-5-6-7-8-9-12(4)16-14(11(2)3)15(17(20)21)13(10-19)18-16/h10-11,18H,4-9H2,1-3H3,(H,20,21)
InChIKeySPPFGYFLUMCPIA-UHFFFAOYSA-N
XLogP4.63
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.63
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'}

Analyze 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
3-oxononadecanal
CID 87605711
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
2-methylprop-2-en-1-ol;bis(octadecanoic acid);propan-2-ol;titanium
CID 22278203
henicos-1-en-2-ol
CID 90735098
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
2-sulfanylidenenonanal
CID 173275971
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
formic acid;icosanoic acid
CID 161473849
4-methylpentanoic acid;octanoic acid
CID 88696485

Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid (CID 87678275) is 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid is C=C(CCCCCC)c1[nH]c(C=O)c(C(=O)O)c1C(C)C.
What is the InChIKey of 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is SPPFGYFLUMCPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-6-7-8-9-12(4)16-14(11(2)3)15(17(20)21)13(10-19)18-16/h10-11,18H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-oct-1-en-2-yl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 87678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).