ethyl 3-propylhepta-2,6-dienoate

C12H20O2 — CID 131880483

IUPACethyl 3-propylhepta-2,6-dienoate
SMILESC=CCCC(=CC(=O)OCC)CCC
InChIInChI=1S/C12H20O2/c1-4-7-9-11(8-5-2)10-12(13)14-6-3/h4,10H,1,5-9H2,2-3H3
InChIKeyGWFZDVSSHXOXDE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About ethyl 3-propylhepta-2,6-dienoate

ethyl 3-propylhepta-2,6-dienoate (PubChem CID 131880483) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 3-propylhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl 3-propylhepta-2,6-dienoate
PubChem CID131880483
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 3-propylhepta-2,6-dienoate
SMILESC=CCCC(=CC(=O)OCC)CCC
InChIInChI=1S/C12H20O2/c1-4-7-9-11(8-5-2)10-12(13)14-6-3/h4,10H,1,5-9H2,2-3H3
InChIKeyGWFZDVSSHXOXDE-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propylhepta-2,6-dienoate?
The IUPAC name of ethyl 3-propylhepta-2,6-dienoate (CID 131880483) is ethyl 3-propylhepta-2,6-dienoate.
What is the SMILES notation for ethyl 3-propylhepta-2,6-dienoate?
The canonical SMILES for ethyl 3-propylhepta-2,6-dienoate is C=CCCC(=CC(=O)OCC)CCC.
What is the InChIKey of ethyl 3-propylhepta-2,6-dienoate?
The InChIKey is GWFZDVSSHXOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-7-9-11(8-5-2)10-12(13)14-6-3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of ethyl 3-propylhepta-2,6-dienoate?
ethyl 3-propylhepta-2,6-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propylhepta-2,6-dienoate is sourced from PubChem (CID 131880483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).