(Z)-4,4-dimethoxy-3-methylbut-2-enal

C7H12O3 — CID 21275804

IUPAC(Z)-4,4-dimethoxy-3-methylbut-2-enal
SMILESCOC(OC)/C(C)=C\C=O
InChIInChI=1S/C7H12O3/c1-6(4-5-8)7(9-2)10-3/h4-5,7H,1-3H3/b6-4-
InChIKeyXXHVPBHISRYWLZ-XQRVVYSFSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds4

About (Z)-4,4-dimethoxy-3-methylbut-2-enal

(Z)-4,4-dimethoxy-3-methylbut-2-enal (PubChem CID 21275804) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (Z)-4,4-dimethoxy-3-methylbut-2-enal.

Molecular Properties

Compound Name(Z)-4,4-dimethoxy-3-methylbut-2-enal
PubChem CID21275804
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(Z)-4,4-dimethoxy-3-methylbut-2-enal
SMILESCOC(OC)/C(C)=C\C=O
InChIInChI=1S/C7H12O3/c1-6(4-5-8)7(9-2)10-3/h4-5,7H,1-3H3/b6-4-
InChIKeyXXHVPBHISRYWLZ-XQRVVYSFSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4-dimethoxy-3-methylbut-2-enal?
The IUPAC name of (Z)-4,4-dimethoxy-3-methylbut-2-enal (CID 21275804) is (Z)-4,4-dimethoxy-3-methylbut-2-enal.
What is the SMILES notation for (Z)-4,4-dimethoxy-3-methylbut-2-enal?
The canonical SMILES for (Z)-4,4-dimethoxy-3-methylbut-2-enal is COC(OC)/C(C)=C\C=O.
What is the InChIKey of (Z)-4,4-dimethoxy-3-methylbut-2-enal?
The InChIKey is XXHVPBHISRYWLZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(4-5-8)7(9-2)10-3/h4-5,7H,1-3H3/b6-4-.
What are the key properties of (Z)-4,4-dimethoxy-3-methylbut-2-enal?
(Z)-4,4-dimethoxy-3-methylbut-2-enal has a molecular weight of 144.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4-dimethoxy-3-methylbut-2-enal is sourced from PubChem (CID 21275804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).