2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde

C14H16O2 — CID 54849707

IUPAC2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde
SMILESC=CCc1cccc(C=O)c1OCC(=C)C
InChIInChI=1S/C14H16O2/c1-4-6-12-7-5-8-13(9-15)14(12)16-10-11(2)3/h4-5,7-9H,1-2,6,10H2,3H3
InChIKeyQZIJEXQKTLTECV-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.18
Rot. Bonds6

About 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde

2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde (PubChem CID 54849707) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde
PubChem CID54849707
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde
SMILESC=CCc1cccc(C=O)c1OCC(=C)C
InChIInChI=1S/C14H16O2/c1-4-6-12-7-5-8-13(9-15)14(12)16-10-11(2)3/h4-5,7-9H,1-2,6,10H2,3H3
InChIKeyQZIJEXQKTLTECV-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde?
The IUPAC name of 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde (CID 54849707) is 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde?
The canonical SMILES for 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde is C=CCc1cccc(C=O)c1OCC(=C)C.
What is the InChIKey of 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde?
The InChIKey is QZIJEXQKTLTECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-6-12-7-5-8-13(9-15)14(12)16-10-11(2)3/h4-5,7-9H,1-2,6,10H2,3H3.
What are the key properties of 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde?
2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54849707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).