6,6-diethoxy-2-methylhept-2-enal

C12H22O3 — CID 154425101

IUPAC6,6-diethoxy-2-methylhept-2-enal
SMILESCCOC(C)(CCC=C(C)C=O)OCC
InChIInChI=1S/C12H22O3/c1-5-14-12(4,15-6-2)9-7-8-11(3)10-13/h8,10H,5-7,9H2,1-4H3
InChIKeyVGGAZILSEXLRMA-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.70
Rot. Bonds8

About 6,6-diethoxy-2-methylhept-2-enal

6,6-diethoxy-2-methylhept-2-enal (PubChem CID 154425101) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 6,6-diethoxy-2-methylhept-2-enal.

Molecular Properties

Compound Name6,6-diethoxy-2-methylhept-2-enal
PubChem CID154425101
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name6,6-diethoxy-2-methylhept-2-enal
SMILESCCOC(C)(CCC=C(C)C=O)OCC
InChIInChI=1S/C12H22O3/c1-5-14-12(4,15-6-2)9-7-8-11(3)10-13/h8,10H,5-7,9H2,1-4H3
InChIKeyVGGAZILSEXLRMA-UHFFFAOYSA-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 ≤ 500214.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Related Compounds

(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-2-enal
CID 10932159
[(E)-6-methyl-7-oxohept-5-enyl] acetate
CID 11217639
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
[(Z)-6-methyl-7-oxohept-5-enyl] acetate
CID 101049474
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal
CID 19801392
(2Z)-6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
CID 23466446
2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 71414103
1,1-Diethoxyethane;3,7-dimethylocta-2,6-dienal
CID 73654253
2,2-Ethylenedioxy-6-formyl-10-methyl-5,9-undecadiene
CID 74054345
1,1-diethoxyethane;(E)-2-ethylhex-2-enal
CID 87630988

Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxy-2-methylhept-2-enal?
The IUPAC name of 6,6-diethoxy-2-methylhept-2-enal (CID 154425101) is 6,6-diethoxy-2-methylhept-2-enal.
What is the SMILES notation for 6,6-diethoxy-2-methylhept-2-enal?
The canonical SMILES for 6,6-diethoxy-2-methylhept-2-enal is CCOC(C)(CCC=C(C)C=O)OCC.
What is the InChIKey of 6,6-diethoxy-2-methylhept-2-enal?
The InChIKey is VGGAZILSEXLRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-14-12(4,15-6-2)9-7-8-11(3)10-13/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 6,6-diethoxy-2-methylhept-2-enal?
6,6-diethoxy-2-methylhept-2-enal has a molecular weight of 214.30 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 6,6-diethoxy-2-methylhept-2-enal is sourced from PubChem (CID 154425101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).