(6E)-5-ethoxyocta-1,6-dien-3-one

C10H16O2 — CID 11008318

IUPAC(6E)-5-ethoxyocta-1,6-dien-3-one
SMILESC=CC(=O)CC(/C=C/C)OCC
InChIInChI=1S/C10H16O2/c1-4-7-10(12-6-3)8-9(11)5-2/h4-5,7,10H,2,6,8H2,1,3H3/b7-4+
InChIKeyMUPYYENKZDPYKE-QPJJXVBHSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds6

About (6E)-5-ethoxyocta-1,6-dien-3-one

(6E)-5-ethoxyocta-1,6-dien-3-one (PubChem CID 11008318) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (6E)-5-ethoxyocta-1,6-dien-3-one.

Molecular Properties

Compound Name(6E)-5-ethoxyocta-1,6-dien-3-one
PubChem CID11008318
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(6E)-5-ethoxyocta-1,6-dien-3-one
SMILESC=CC(=O)CC(/C=C/C)OCC
InChIInChI=1S/C10H16O2/c1-4-7-10(12-6-3)8-9(11)5-2/h4-5,7,10H,2,6,8H2,1,3H3/b7-4+
InChIKeyMUPYYENKZDPYKE-QPJJXVBHSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
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 (6E)-5-ethoxyocta-1,6-dien-3-one?
The IUPAC name of (6E)-5-ethoxyocta-1,6-dien-3-one (CID 11008318) is (6E)-5-ethoxyocta-1,6-dien-3-one.
What is the SMILES notation for (6E)-5-ethoxyocta-1,6-dien-3-one?
The canonical SMILES for (6E)-5-ethoxyocta-1,6-dien-3-one is C=CC(=O)CC(/C=C/C)OCC.
What is the InChIKey of (6E)-5-ethoxyocta-1,6-dien-3-one?
The InChIKey is MUPYYENKZDPYKE-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-10(12-6-3)8-9(11)5-2/h4-5,7,10H,2,6,8H2,1,3H3/b7-4+.
What are the key properties of (6E)-5-ethoxyocta-1,6-dien-3-one?
(6E)-5-ethoxyocta-1,6-dien-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-ethoxyocta-1,6-dien-3-one is sourced from PubChem (CID 11008318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).