ethyl 2,2-bis(prop-2-enyl)pent-4-enoate

C13H20O2 — CID 12624745

IUPACethyl 2,2-bis(prop-2-enyl)pent-4-enoate
SMILESC=CCC(CC=C)(CC=C)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-5-9-13(10-6-2,11-7-3)12(14)15-8-4/h5-7H,1-3,8-11H2,4H3
InChIKeyRHNYFYDMMOPSEP-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.26
Rot. Bonds8

About ethyl 2,2-bis(prop-2-enyl)pent-4-enoate

ethyl 2,2-bis(prop-2-enyl)pent-4-enoate (PubChem CID 12624745) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2,2-bis(prop-2-enyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2,2-bis(prop-2-enyl)pent-4-enoate
PubChem CID12624745
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 2,2-bis(prop-2-enyl)pent-4-enoate
SMILESC=CCC(CC=C)(CC=C)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-5-9-13(10-6-2,11-7-3)12(14)15-8-4/h5-7H,1-3,8-11H2,4H3
InChIKeyRHNYFYDMMOPSEP-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.26
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 ethyl 2,2-bis(prop-2-enyl)pent-4-enoate?
The IUPAC name of ethyl 2,2-bis(prop-2-enyl)pent-4-enoate (CID 12624745) is ethyl 2,2-bis(prop-2-enyl)pent-4-enoate.
What is the SMILES notation for ethyl 2,2-bis(prop-2-enyl)pent-4-enoate?
The canonical SMILES for ethyl 2,2-bis(prop-2-enyl)pent-4-enoate is C=CCC(CC=C)(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-bis(prop-2-enyl)pent-4-enoate?
The InChIKey is RHNYFYDMMOPSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-9-13(10-6-2,11-7-3)12(14)15-8-4/h5-7H,1-3,8-11H2,4H3.
What are the key properties of ethyl 2,2-bis(prop-2-enyl)pent-4-enoate?
ethyl 2,2-bis(prop-2-enyl)pent-4-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(prop-2-enyl)pent-4-enoate is sourced from PubChem (CID 12624745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).