(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal

C13H16O3 — CID 101450016

IUPAC(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
SMILESCOc1ccc(COC/C(C)=C/C=O)cc1
InChIInChI=1S/C13H16O3/c1-11(7-8-14)9-16-10-12-3-5-13(15-2)6-4-12/h3-8H,9-10H2,1-2H3/b11-7+
InChIKeyXANAUQWZRFQJOU-YRNVUSSQSA-N
MW220.27 g/mol
LogP2.36
Rot. Bonds6

About (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal

(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal (PubChem CID 101450016) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
PubChem CID101450016
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
SMILESCOc1ccc(COC/C(C)=C/C=O)cc1
InChIInChI=1S/C13H16O3/c1-11(7-8-14)9-16-10-12-3-5-13(15-2)6-4-12/h3-8H,9-10H2,1-2H3/b11-7+
InChIKeyXANAUQWZRFQJOU-YRNVUSSQSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-[(4-methoxyphenyl)methoxymethyl]-7-methylocta-2,6-dienal
CID 122226267
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
1-(2-chloroprop-2-enoxymethyl)-4-methoxybenzene
CID 10798623
2-[(E)-3-[(4-methoxyphenyl)methoxy]-2-methylprop-1-enyl]-4,6-dimethyl-1,3-dioxane
CID 102353596
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
CID 58932908
(Z)-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enal
CID 10657341
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160
(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one
CID 10244454
1-[[(E)-but-2-en-2-yl]oxymethyl]-4-methoxybenzene
CID 145479406
4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline
CID 106436586

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal?
The IUPAC name of (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal (CID 101450016) is (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal.
What is the SMILES notation for (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal?
The canonical SMILES for (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal is COc1ccc(COC/C(C)=C/C=O)cc1.
What is the InChIKey of (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal?
The InChIKey is XANAUQWZRFQJOU-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16O3/c1-11(7-8-14)9-16-10-12-3-5-13(15-2)6-4-12/h3-8H,9-10H2,1-2H3/b11-7+.
What are the key properties of (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal?
(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal has a molecular weight of 220.27 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal is sourced from PubChem (CID 101450016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).