4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H33NO3 — CID 70418306

IUPAC4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCCC12C=CC(C1)C(C(=O)O)C2C(=O)NCC(CC)CCCC
InChIInChI=1S/C21H33NO3/c1-4-7-9-15(6-3)14-22-19(23)18-17(20(24)25)16-10-12-21(18,13-16)11-8-5-2/h5,10,12,15-18H,2,4,6-9,11,13-14H2,1,3H3,(H,22,23)(H,24,25)
InChIKeySOCQLTLKDBZLJE-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.18
Rot. Bonds11

About 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70418306) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70418306
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCCC12C=CC(C1)C(C(=O)O)C2C(=O)NCC(CC)CCCC
InChIInChI=1S/C21H33NO3/c1-4-7-9-15(6-3)14-22-19(23)18-17(20(24)25)16-10-12-21(18,13-16)11-8-5-2/h5,10,12,15-18H,2,4,6-9,11,13-14H2,1,3H3,(H,22,23)(H,24,25)
InChIKeySOCQLTLKDBZLJE-UHFFFAOYSA-N
XLogP4.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70418306) is 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCCC12C=CC(C1)C(C(=O)O)C2C(=O)NCC(CC)CCCC.
What is the InChIKey of 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SOCQLTLKDBZLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-4-7-9-15(6-3)14-22-19(23)18-17(20(24)25)16-10-12-21(18,13-16)11-8-5-2/h5,10,12,15-18H,2,4,6-9,11,13-14H2,1,3H3,(H,22,23)(H,24,25).
What are the key properties of 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 347.50 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70418306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).