(E)-4-(3,4-dimethoxyphenyl)but-3-enal

C12H14O3 — CID 87333792

IUPAC(E)-4-(3,4-dimethoxyphenyl)but-3-enal
SMILESCOc1ccc(/C=C/CC=O)cc1OC
InChIInChI=1S/C12H14O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-9H,4H2,1-2H3/b5-3+
InChIKeyHUYKRSXTTCOHNF-HWKANZROSA-N
MW206.24 g/mol
LogP2.31
Rot. Bonds5

About (E)-4-(3,4-dimethoxyphenyl)but-3-enal

(E)-4-(3,4-dimethoxyphenyl)but-3-enal (PubChem CID 87333792) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-4-(3,4-dimethoxyphenyl)but-3-enal.

Molecular Properties

Compound Name(E)-4-(3,4-dimethoxyphenyl)but-3-enal
PubChem CID87333792
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-4-(3,4-dimethoxyphenyl)but-3-enal
SMILESCOc1ccc(/C=C/CC=O)cc1OC
InChIInChI=1S/C12H14O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-9H,4H2,1-2H3/b5-3+
InChIKeyHUYKRSXTTCOHNF-HWKANZROSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
CID 122188364
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
4-(3,4-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 79593408
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
CID 162818086
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746
(E)-6-(3,4-dimethoxyphenyl)-2-methylhex-5-en-2-ol
CID 98016041
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dimethoxyphenyl)but-3-enal?
The IUPAC name of (E)-4-(3,4-dimethoxyphenyl)but-3-enal (CID 87333792) is (E)-4-(3,4-dimethoxyphenyl)but-3-enal.
What is the SMILES notation for (E)-4-(3,4-dimethoxyphenyl)but-3-enal?
The canonical SMILES for (E)-4-(3,4-dimethoxyphenyl)but-3-enal is COc1ccc(/C=C/CC=O)cc1OC.
What is the InChIKey of (E)-4-(3,4-dimethoxyphenyl)but-3-enal?
The InChIKey is HUYKRSXTTCOHNF-HWKANZROSA-N. The full InChI is InChI=1S/C12H14O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-9H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-4-(3,4-dimethoxyphenyl)but-3-enal?
(E)-4-(3,4-dimethoxyphenyl)but-3-enal has a molecular weight of 206.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dimethoxyphenyl)but-3-enal is sourced from PubChem (CID 87333792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).