ethyl hepta-2,3-dienoate

C9H14O2 — CID 10351891

IUPACethyl hepta-2,3-dienoate
SMILESCCCC=C=CC(=O)OCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h6,8H,3-5H2,1-2H3
InChIKeyPJCNUARTCYYPMK-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.06
Rot. Bonds4

About ethyl hepta-2,3-dienoate

ethyl hepta-2,3-dienoate (PubChem CID 10351891) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl hepta-2,3-dienoate.

Molecular Properties

Compound Nameethyl hepta-2,3-dienoate
PubChem CID10351891
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl hepta-2,3-dienoate
SMILESCCCC=C=CC(=O)OCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h6,8H,3-5H2,1-2H3
InChIKeyPJCNUARTCYYPMK-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl hepta-2,3-dienoate?
The IUPAC name of ethyl hepta-2,3-dienoate (CID 10351891) is ethyl hepta-2,3-dienoate.
What is the SMILES notation for ethyl hepta-2,3-dienoate?
The canonical SMILES for ethyl hepta-2,3-dienoate is CCCC=C=CC(=O)OCC.
What is the InChIKey of ethyl hepta-2,3-dienoate?
The InChIKey is PJCNUARTCYYPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl hepta-2,3-dienoate?
ethyl hepta-2,3-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hepta-2,3-dienoate is sourced from PubChem (CID 10351891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).