3-(3-methoxy-4-propoxyphenyl)prop-2-enal

C13H16O3 — CID 79331084

IUPAC3-(3-methoxy-4-propoxyphenyl)prop-2-enal
SMILESCCCOc1ccc(C=CC=O)cc1OC
InChIInChI=1S/C13H16O3/c1-3-9-16-12-7-6-11(5-4-8-14)10-13(12)15-2/h4-8,10H,3,9H2,1-2H3
InChIKeyPUBAZXXDEFHOFP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.70
Rot. Bonds6

About 3-(3-methoxy-4-propoxyphenyl)prop-2-enal

3-(3-methoxy-4-propoxyphenyl)prop-2-enal (PubChem CID 79331084) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3-methoxy-4-propoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-methoxy-4-propoxyphenyl)prop-2-enal
PubChem CID79331084
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(3-methoxy-4-propoxyphenyl)prop-2-enal
SMILESCCCOc1ccc(C=CC=O)cc1OC
InChIInChI=1S/C13H16O3/c1-3-9-16-12-7-6-11(5-4-8-14)10-13(12)15-2/h4-8,10H,3,9H2,1-2H3
InChIKeyPUBAZXXDEFHOFP-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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

3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
N-ethyl-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-en-1-amine
CID 79341427
4-(3-chloroprop-1-enyl)-1-methoxy-2-propoxybenzene
CID 79323774
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
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
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propoxyphenyl)prop-2-enal?
The IUPAC name of 3-(3-methoxy-4-propoxyphenyl)prop-2-enal (CID 79331084) is 3-(3-methoxy-4-propoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(3-methoxy-4-propoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(3-methoxy-4-propoxyphenyl)prop-2-enal is CCCOc1ccc(C=CC=O)cc1OC.
What is the InChIKey of 3-(3-methoxy-4-propoxyphenyl)prop-2-enal?
The InChIKey is PUBAZXXDEFHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-9-16-12-7-6-11(5-4-8-14)10-13(12)15-2/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 3-(3-methoxy-4-propoxyphenyl)prop-2-enal?
3-(3-methoxy-4-propoxyphenyl)prop-2-enal has a molecular weight of 220.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propoxyphenyl)prop-2-enal is sourced from PubChem (CID 79331084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).