2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H23NO4 — CID 54876394

IUPAC2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCN(CCO)C(=O)C1CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-2-3-4-5-6-14(7-8-15)12(16)10-9-11(10)13(17)18/h10-11,15H,2-9H2,1H3,(H,17,18)
InChIKeySJEXQQSHLSHFAI-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.11
Rot. Bonds9

About 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54876394) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54876394
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCN(CCO)C(=O)C1CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-2-3-4-5-6-14(7-8-15)12(16)10-9-11(10)13(17)18/h10-11,15H,2-9H2,1H3,(H,17,18)
InChIKeySJEXQQSHLSHFAI-UHFFFAOYSA-N
XLogP1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 54876394) is 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid is CCCCCCN(CCO)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SJEXQQSHLSHFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-3-4-5-6-14(7-8-15)12(16)10-9-11(10)13(17)18/h10-11,15H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexyl(2-hydroxyethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54876394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).