ethyl 3-oxoocta-6,7-dienoate

C10H14O3 — CID 135046710

IUPACethyl 3-oxoocta-6,7-dienoate
SMILESC=C=CCCC(=O)CC(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h5H,1,4,6-8H2,2H3
InChIKeyDKYRCNLMPOBWAJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds6

About ethyl 3-oxoocta-6,7-dienoate

ethyl 3-oxoocta-6,7-dienoate (PubChem CID 135046710) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-oxoocta-6,7-dienoate.

Molecular Properties

Compound Nameethyl 3-oxoocta-6,7-dienoate
PubChem CID135046710
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 3-oxoocta-6,7-dienoate
SMILESC=C=CCCC(=O)CC(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h5H,1,4,6-8H2,2H3
InChIKeyDKYRCNLMPOBWAJ-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxoocta-6,7-dienoate?
The IUPAC name of ethyl 3-oxoocta-6,7-dienoate (CID 135046710) is ethyl 3-oxoocta-6,7-dienoate.
What is the SMILES notation for ethyl 3-oxoocta-6,7-dienoate?
The canonical SMILES for ethyl 3-oxoocta-6,7-dienoate is C=C=CCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxoocta-6,7-dienoate?
The InChIKey is DKYRCNLMPOBWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h5H,1,4,6-8H2,2H3.
What are the key properties of ethyl 3-oxoocta-6,7-dienoate?
ethyl 3-oxoocta-6,7-dienoate has a molecular weight of 182.22 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxoocta-6,7-dienoate is sourced from PubChem (CID 135046710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).