4,4-dimethoxy-2-methylidenebutanal

C7H12O3 — CID 130026365

IUPAC4,4-dimethoxy-2-methylidenebutanal
SMILESC=C(C=O)CC(OC)OC
InChIInChI=1S/C7H12O3/c1-6(5-8)4-7(9-2)10-3/h5,7H,1,4H2,2-3H3
InChIKeyQDFHDFZSXPKXPV-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds5

About 4,4-dimethoxy-2-methylidenebutanal

4,4-dimethoxy-2-methylidenebutanal (PubChem CID 130026365) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methylidenebutanal.

Molecular Properties

Compound Name4,4-dimethoxy-2-methylidenebutanal
PubChem CID130026365
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4,4-dimethoxy-2-methylidenebutanal
SMILESC=C(C=O)CC(OC)OC
InChIInChI=1S/C7H12O3/c1-6(5-8)4-7(9-2)10-3/h5,7H,1,4H2,2-3H3
InChIKeyQDFHDFZSXPKXPV-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
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

2-Butoxy-2,3-dihydrofuran-4-carbaldehyde
CID 91328062
4-Methoxy-2-methylidenebutanal
CID 18991599
4,5-Dihydro-1,3-dioxepine-6-carbaldehyde
CID 21666604
4-Ethoxy-2-methylidenebutanal
CID 21799029
4-(1-Ethoxyethoxy)-2-methylidenebutanal
CID 11401029
4-(Methoxymethoxy)-2-methylidenebutanal
CID 13704059

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methylidenebutanal?
The IUPAC name of 4,4-dimethoxy-2-methylidenebutanal (CID 130026365) is 4,4-dimethoxy-2-methylidenebutanal.
What is the SMILES notation for 4,4-dimethoxy-2-methylidenebutanal?
The canonical SMILES for 4,4-dimethoxy-2-methylidenebutanal is C=C(C=O)CC(OC)OC.
What is the InChIKey of 4,4-dimethoxy-2-methylidenebutanal?
The InChIKey is QDFHDFZSXPKXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(5-8)4-7(9-2)10-3/h5,7H,1,4H2,2-3H3.
What are the key properties of 4,4-dimethoxy-2-methylidenebutanal?
4,4-dimethoxy-2-methylidenebutanal has a molecular weight of 144.17 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methylidenebutanal is sourced from PubChem (CID 130026365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).