1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid

C13H23NO3 — CID 103941259

IUPAC1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCCCCC(CC)CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-14-11(15)13(7-8-13)12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYAINBNDOLGRPHV-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds8

About 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid

1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 103941259) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID103941259
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCCCCC(CC)CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-14-11(15)13(7-8-13)12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYAINBNDOLGRPHV-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 113280697
1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
CID 107815240
1-(2-ethylhexylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 113363228
1-(2-methylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095026
2-(2-ethylhexylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 107817457
2-(2-ethylhexylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974196
1-(2-ethylhexylcarbamoyl)piperidine-4-carboxylic acid
CID 107817441
N-(2-ethylhexyl)acetamide;fluoromethane
CID 145149425
1-amino-N-(2-propylhexyl)cyclopentane-1-carboxamide
CID 119339779
N-(2-ethylhexyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107818575
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid (CID 103941259) is 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid is CCCCC(CC)CNC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is YAINBNDOLGRPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-14-11(15)13(7-8-13)12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid?
1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103941259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).