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

C15H26O2 — CID 134897966

IUPACethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate
SMILESCCCCCC1=C(CCCC)C1C(=O)OCC
InChIInChI=1S/C15H26O2/c1-4-7-9-11-13-12(10-8-5-2)14(13)15(16)17-6-3/h14H,4-11H2,1-3H3
InChIKeyNWPKGKUKZRNYSO-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.25
Rot. Bonds9

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

ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate (PubChem CID 134897966) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate
PubChem CID134897966
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate
SMILESCCCCCC1=C(CCCC)C1C(=O)OCC
InChIInChI=1S/C15H26O2/c1-4-7-9-11-13-12(10-8-5-2)14(13)15(16)17-6-3/h14H,4-11H2,1-3H3
InChIKeyNWPKGKUKZRNYSO-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.25
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate (CID 134897966) is ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate is CCCCCC1=C(CCCC)C1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate?
The InChIKey is NWPKGKUKZRNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-7-9-11-13-12(10-8-5-2)14(13)15(16)17-6-3/h14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate?
ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate has a molecular weight of 238.37 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-pentylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 134897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).