prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate

C14H20O2 — CID 67567685

IUPACprop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate
SMILESC=CCOC(=O)C1=CCC(C)=C1CCCC
InChIInChI=1S/C14H20O2/c1-4-6-7-12-11(3)8-9-13(12)14(15)16-10-5-2/h5,9H,2,4,6-8,10H2,1,3H3
InChIKeyQIQUBZWYGQEYBU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.55
Rot. Bonds6

About prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate

prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 67567685) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate
PubChem CID67567685
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameprop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate
SMILESC=CCOC(=O)C1=CCC(C)=C1CCCC
InChIInChI=1S/C14H20O2/c1-4-6-7-12-11(3)8-9-13(12)14(15)16-10-5-2/h5,9H,2,4,6-8,10H2,1,3H3
InChIKeyQIQUBZWYGQEYBU-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate (CID 67567685) is prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate is C=CCOC(=O)C1=CCC(C)=C1CCCC.
What is the InChIKey of prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is QIQUBZWYGQEYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-6-7-12-11(3)8-9-13(12)14(15)16-10-5-2/h5,9H,2,4,6-8,10H2,1,3H3.
What are the key properties of prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate?
prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-butyl-4-methylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 67567685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).