3-[4-(methoxymethyl)phenyl]prop-2-enal

C11H12O2 — CID 79330682

IUPAC3-[4-(methoxymethyl)phenyl]prop-2-enal
SMILESCOCc1ccc(C=CC=O)cc1
InChIInChI=1S/C11H12O2/c1-13-9-11-6-4-10(5-7-11)3-2-8-12/h2-8H,9H2,1H3
InChIKeyIBYNODLKSCRWOX-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.05
Rot. Bonds4

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

3-[4-(methoxymethyl)phenyl]prop-2-enal (PubChem CID 79330682) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(methoxymethyl)phenyl]prop-2-enal
PubChem CID79330682
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-[4-(methoxymethyl)phenyl]prop-2-enal
SMILESCOCc1ccc(C=CC=O)cc1
InChIInChI=1S/C11H12O2/c1-13-9-11-6-4-10(5-7-11)3-2-8-12/h2-8H,9H2,1H3
InChIKeyIBYNODLKSCRWOX-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)phenyl]prop-2-enal?
The IUPAC name of 3-[4-(methoxymethyl)phenyl]prop-2-enal (CID 79330682) is 3-[4-(methoxymethyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-(methoxymethyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[4-(methoxymethyl)phenyl]prop-2-enal is COCc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-[4-(methoxymethyl)phenyl]prop-2-enal?
The InChIKey is IBYNODLKSCRWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-9-11-6-4-10(5-7-11)3-2-8-12/h2-8H,9H2,1H3.
What are the key properties of 3-[4-(methoxymethyl)phenyl]prop-2-enal?
3-[4-(methoxymethyl)phenyl]prop-2-enal has a molecular weight of 176.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)phenyl]prop-2-enal is sourced from PubChem (CID 79330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).