but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate

C11H14O2 — CID 13062575

IUPACbut-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate
SMILESC=CCCOC(=O)CC1=CC=CC1
InChIInChI=1S/C11H14O2/c1-2-3-8-13-11(12)9-10-6-4-5-7-10/h2,4-6H,1,3,7-9H2
InChIKeyUIRUFDPFRRPMGW-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds5

About but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate

but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate (PubChem CID 13062575) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate.

Molecular Properties

Compound Namebut-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate
PubChem CID13062575
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namebut-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate
SMILESC=CCCOC(=O)CC1=CC=CC1
InChIInChI=1S/C11H14O2/c1-2-3-8-13-11(12)9-10-6-4-5-7-10/h2,4-6H,1,3,7-9H2
InChIKeyUIRUFDPFRRPMGW-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
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 but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate?
The IUPAC name of but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate (CID 13062575) is but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate.
What is the SMILES notation for but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate?
The canonical SMILES for but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate is C=CCCOC(=O)CC1=CC=CC1.
What is the InChIKey of but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate?
The InChIKey is UIRUFDPFRRPMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-8-13-11(12)9-10-6-4-5-7-10/h2,4-6H,1,3,7-9H2.
What are the key properties of but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate?
but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate has a molecular weight of 178.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-cyclopenta-1,3-dien-1-ylacetate is sourced from PubChem (CID 13062575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).