(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal

C13H14O3 — CID 12514233

IUPAC(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
SMILESCOc1ccc(/C=C/C=C/C=O)cc1OC
InChIInChI=1S/C13H14O3/c1-15-12-8-7-11(10-13(12)16-2)6-4-3-5-9-14/h3-10H,1-2H3/b5-3+,6-4+
InChIKeyDWRJGLPEOLVRQC-GGWOSOGESA-N
MW218.25 g/mol
LogP2.47
Rot. Bonds5

About (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal

(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal (PubChem CID 12514233) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
PubChem CID12514233
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
SMILESCOc1ccc(/C=C/C=C/C=O)cc1OC
InChIInChI=1S/C13H14O3/c1-15-12-8-7-11(10-13(12)16-2)6-4-3-5-9-14/h3-10H,1-2H3/b5-3+,6-4+
InChIKeyDWRJGLPEOLVRQC-GGWOSOGESA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.47
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-penta-1,3-dienylbenzene
CID 141114401
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal (CID 12514233) is (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal is COc1ccc(/C=C/C=C/C=O)cc1OC.
What is the InChIKey of (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal?
The InChIKey is DWRJGLPEOLVRQC-GGWOSOGESA-N. The full InChI is InChI=1S/C13H14O3/c1-15-12-8-7-11(10-13(12)16-2)6-4-3-5-9-14/h3-10H,1-2H3/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal?
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal has a molecular weight of 218.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal is sourced from PubChem (CID 12514233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).