(3E)-3-ethylidene-1-methoxyhex-5-en-2-one

C9H14O2 — CID 102118222

IUPAC(3E)-3-ethylidene-1-methoxyhex-5-en-2-one
SMILESC=CC/C(=C\C)C(=O)COC
InChIInChI=1S/C9H14O2/c1-4-6-8(5-2)9(10)7-11-3/h4-5H,1,6-7H2,2-3H3/b8-5+
InChIKeySIZMGMVWSKEAGA-VMPITWQZSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds5

About (3E)-3-ethylidene-1-methoxyhex-5-en-2-one

(3E)-3-ethylidene-1-methoxyhex-5-en-2-one (PubChem CID 102118222) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3E)-3-ethylidene-1-methoxyhex-5-en-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-1-methoxyhex-5-en-2-one
PubChem CID102118222
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3E)-3-ethylidene-1-methoxyhex-5-en-2-one
SMILESC=CC/C(=C\C)C(=O)COC
InChIInChI=1S/C9H14O2/c1-4-6-8(5-2)9(10)7-11-3/h4-5H,1,6-7H2,2-3H3/b8-5+
InChIKeySIZMGMVWSKEAGA-VMPITWQZSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.72
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 (3E)-3-ethylidene-1-methoxyhex-5-en-2-one?
The IUPAC name of (3E)-3-ethylidene-1-methoxyhex-5-en-2-one (CID 102118222) is (3E)-3-ethylidene-1-methoxyhex-5-en-2-one.
What is the SMILES notation for (3E)-3-ethylidene-1-methoxyhex-5-en-2-one?
The canonical SMILES for (3E)-3-ethylidene-1-methoxyhex-5-en-2-one is C=CC/C(=C\C)C(=O)COC.
What is the InChIKey of (3E)-3-ethylidene-1-methoxyhex-5-en-2-one?
The InChIKey is SIZMGMVWSKEAGA-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-8(5-2)9(10)7-11-3/h4-5H,1,6-7H2,2-3H3/b8-5+.
What are the key properties of (3E)-3-ethylidene-1-methoxyhex-5-en-2-one?
(3E)-3-ethylidene-1-methoxyhex-5-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-1-methoxyhex-5-en-2-one is sourced from PubChem (CID 102118222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).