ethyl 3-oxo-2-prop-2-enylhept-6-enoate

C12H18O3 — CID 10420638

IUPACethyl 3-oxo-2-prop-2-enylhept-6-enoate
SMILESC=CCCC(=O)C(CC=C)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-4-7-9-11(13)10(8-5-2)12(14)15-6-3/h4-5,10H,1-2,6-9H2,3H3
InChIKeyZWFSTLNQRMSFCE-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds8

About ethyl 3-oxo-2-prop-2-enylhept-6-enoate

ethyl 3-oxo-2-prop-2-enylhept-6-enoate (PubChem CID 10420638) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-oxo-2-prop-2-enylhept-6-enoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-prop-2-enylhept-6-enoate
PubChem CID10420638
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-oxo-2-prop-2-enylhept-6-enoate
SMILESC=CCCC(=O)C(CC=C)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-4-7-9-11(13)10(8-5-2)12(14)15-6-3/h4-5,10H,1-2,6-9H2,3H3
InChIKeyZWFSTLNQRMSFCE-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-prop-2-enylhept-6-enoate?
The IUPAC name of ethyl 3-oxo-2-prop-2-enylhept-6-enoate (CID 10420638) is ethyl 3-oxo-2-prop-2-enylhept-6-enoate.
What is the SMILES notation for ethyl 3-oxo-2-prop-2-enylhept-6-enoate?
The canonical SMILES for ethyl 3-oxo-2-prop-2-enylhept-6-enoate is C=CCCC(=O)C(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-prop-2-enylhept-6-enoate?
The InChIKey is ZWFSTLNQRMSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-7-9-11(13)10(8-5-2)12(14)15-6-3/h4-5,10H,1-2,6-9H2,3H3.
What are the key properties of ethyl 3-oxo-2-prop-2-enylhept-6-enoate?
ethyl 3-oxo-2-prop-2-enylhept-6-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-prop-2-enylhept-6-enoate is sourced from PubChem (CID 10420638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).