3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal

C13H16O4 — CID 155146746

IUPAC3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
SMILESCOCCOc1ccc(C=CC=O)cc1OC
InChIInChI=1S/C13H16O4/c1-15-8-9-17-12-6-5-11(4-3-7-14)10-13(12)16-2/h3-7,10H,8-9H2,1-2H3
InChIKeyMUUBBOCITOAPCR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.93
Rot. Bonds7

About 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal

3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal (PubChem CID 155146746) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
PubChem CID155146746
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
SMILESCOCCOc1ccc(C=CC=O)cc1OC
InChIInChI=1S/C13H16O4/c1-15-8-9-17-12-6-5-11(4-3-7-14)10-13(12)16-2/h3-7,10H,8-9H2,1-2H3
InChIKeyMUUBBOCITOAPCR-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal?
The IUPAC name of 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal (CID 155146746) is 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal.
What is the SMILES notation for 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal?
The canonical SMILES for 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal is COCCOc1ccc(C=CC=O)cc1OC.
What is the InChIKey of 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal?
The InChIKey is MUUBBOCITOAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-8-9-17-12-6-5-11(4-3-7-14)10-13(12)16-2/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal?
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal has a molecular weight of 236.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 155146746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).