2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal

C14H18O2 — CID 79334388

IUPAC2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal
SMILESCOCc1cccc(C=C(C=O)C(C)C)c1
InChIInChI=1S/C14H18O2/c1-11(2)14(9-15)8-12-5-4-6-13(7-12)10-16-3/h4-9,11H,10H2,1-3H3
InChIKeyCZDPOVNFEPWLNS-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.07
Rot. Bonds5

About 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal

2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal (PubChem CID 79334388) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal
PubChem CID79334388
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal
SMILESCOCc1cccc(C=C(C=O)C(C)C)c1
InChIInChI=1S/C14H18O2/c1-11(2)14(9-15)8-12-5-4-6-13(7-12)10-16-3/h4-9,11H,10H2,1-3H3
InChIKeyCZDPOVNFEPWLNS-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.07
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 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal?
The IUPAC name of 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal (CID 79334388) is 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal?
The canonical SMILES for 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal is COCc1cccc(C=C(C=O)C(C)C)c1.
What is the InChIKey of 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal?
The InChIKey is CZDPOVNFEPWLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)14(9-15)8-12-5-4-6-13(7-12)10-16-3/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal?
2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal has a molecular weight of 218.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal is sourced from PubChem (CID 79334388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).