(3E)-3-(2,2-dimethoxyethylidene)octan-2-one

C12H22O3 — CID 25062092

IUPAC(3E)-3-(2,2-dimethoxyethylidene)octan-2-one
SMILESCCCCC/C(=C\C(OC)OC)C(C)=O
InChIInChI=1S/C12H22O3/c1-5-6-7-8-11(10(2)13)9-12(14-3)15-4/h9,12H,5-8H2,1-4H3/b11-9+
InChIKeyRYCDBJNEYHOGLV-PKNBQFBNSA-N
MW214.31 g/mol
LogP2.70
Rot. Bonds8

About (3E)-3-(2,2-dimethoxyethylidene)octan-2-one

(3E)-3-(2,2-dimethoxyethylidene)octan-2-one (PubChem CID 25062092) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is (3E)-3-(2,2-dimethoxyethylidene)octan-2-one.

Molecular Properties

Compound Name(3E)-3-(2,2-dimethoxyethylidene)octan-2-one
PubChem CID25062092
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name(3E)-3-(2,2-dimethoxyethylidene)octan-2-one
SMILESCCCCC/C(=C\C(OC)OC)C(C)=O
InChIInChI=1S/C12H22O3/c1-5-6-7-8-11(10(2)13)9-12(14-3)15-4/h9,12H,5-8H2,1-4H3/b11-9+
InChIKeyRYCDBJNEYHOGLV-PKNBQFBNSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(2,2-dimethoxyethylidene)octan-2-one?
The IUPAC name of (3E)-3-(2,2-dimethoxyethylidene)octan-2-one (CID 25062092) is (3E)-3-(2,2-dimethoxyethylidene)octan-2-one.
What is the SMILES notation for (3E)-3-(2,2-dimethoxyethylidene)octan-2-one?
The canonical SMILES for (3E)-3-(2,2-dimethoxyethylidene)octan-2-one is CCCCC/C(=C\C(OC)OC)C(C)=O.
What is the InChIKey of (3E)-3-(2,2-dimethoxyethylidene)octan-2-one?
The InChIKey is RYCDBJNEYHOGLV-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-7-8-11(10(2)13)9-12(14-3)15-4/h9,12H,5-8H2,1-4H3/b11-9+.
What are the key properties of (3E)-3-(2,2-dimethoxyethylidene)octan-2-one?
(3E)-3-(2,2-dimethoxyethylidene)octan-2-one has a molecular weight of 214.31 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2,2-dimethoxyethylidene)octan-2-one is sourced from PubChem (CID 25062092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).