2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid

C14H23NO2 — CID 63925287

IUPAC2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1C(C)CCC(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)6-7-10(3)15-11(4)8-13(12(15)5)14(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeySMMZMSWRMORUID-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.80
Rot. Bonds5

About 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid (PubChem CID 63925287) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid
PubChem CID63925287
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1C(C)CCC(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)6-7-10(3)15-11(4)8-13(12(15)5)14(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeySMMZMSWRMORUID-UHFFFAOYSA-N
XLogP3.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid (CID 63925287) is 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1C(C)CCC(C)C.
What is the InChIKey of 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid?
The InChIKey is SMMZMSWRMORUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)6-7-10(3)15-11(4)8-13(12(15)5)14(16)17/h8-10H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid has a molecular weight of 237.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 63925287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).