ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate

C16H28O2 — CID 134888001

IUPACethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate
SMILESCCCCCCC1=C(CCCC)C1C(=O)OCC
InChIInChI=1S/C16H28O2/c1-4-7-9-10-12-14-13(11-8-5-2)15(14)16(17)18-6-3/h15H,4-12H2,1-3H3
InChIKeyDLGBBHIGHUAVKY-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.64
Rot. Bonds10

About ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate

ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate (PubChem CID 134888001) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate
PubChem CID134888001
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate
SMILESCCCCCCC1=C(CCCC)C1C(=O)OCC
InChIInChI=1S/C16H28O2/c1-4-7-9-10-12-14-13(11-8-5-2)15(14)16(17)18-6-3/h15H,4-12H2,1-3H3
InChIKeyDLGBBHIGHUAVKY-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate (CID 134888001) is ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate is CCCCCCC1=C(CCCC)C1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate?
The InChIKey is DLGBBHIGHUAVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-7-9-10-12-14-13(11-8-5-2)15(14)16(17)18-6-3/h15H,4-12H2,1-3H3.
What are the key properties of ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate?
ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate has a molecular weight of 252.40 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-hexylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 134888001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).