5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one

C12H22O3 — CID 15609385

IUPAC5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)CC(OC)OC
InChIInChI=1S/C12H22O3/c1-9(2)11(7-6-10(3)13)8-12(14-4)15-5/h11-12H,1,6-8H2,2-5H3
InChIKeyXWNDTRQJGOFJPG-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.56
Rot. Bonds8

About 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one

5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one (PubChem CID 15609385) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one.

Molecular Properties

Compound Name5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one
PubChem CID15609385
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)CC(OC)OC
InChIInChI=1S/C12H22O3/c1-9(2)11(7-6-10(3)13)8-12(14-4)15-5/h11-12H,1,6-8H2,2-5H3
InChIKeyXWNDTRQJGOFJPG-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one?
The IUPAC name of 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one (CID 15609385) is 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one.
What is the SMILES notation for 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one?
The canonical SMILES for 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one is C=C(C)C(CCC(C)=O)CC(OC)OC.
What is the InChIKey of 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one?
The InChIKey is XWNDTRQJGOFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)11(7-6-10(3)13)8-12(14-4)15-5/h11-12H,1,6-8H2,2-5H3.
What are the key properties of 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one?
5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-one is sourced from PubChem (CID 15609385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).