2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal

C12H18O2 — CID 135083529

IUPAC2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal
SMILESC=CCC(C=O)(CC=C)OCC(=C)C
InChIInChI=1S/C12H18O2/c1-5-7-12(10-13,8-6-2)14-9-11(3)4/h5-6,10H,1-3,7-9H2,4H3
InChIKeyTVZHBKGGSOEVGQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.67
Rot. Bonds8

About 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal

2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal (PubChem CID 135083529) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal
PubChem CID135083529
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal
SMILESC=CCC(C=O)(CC=C)OCC(=C)C
InChIInChI=1S/C12H18O2/c1-5-7-12(10-13,8-6-2)14-9-11(3)4/h5-6,10H,1-3,7-9H2,4H3
InChIKeyTVZHBKGGSOEVGQ-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.67
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)-2-prop-2-enylpent-4-enal?
The IUPAC name of 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal (CID 135083529) is 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal?
The canonical SMILES for 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal is C=CCC(C=O)(CC=C)OCC(=C)C.
What is the InChIKey of 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal?
The InChIKey is TVZHBKGGSOEVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-12(10-13,8-6-2)14-9-11(3)4/h5-6,10H,1-3,7-9H2,4H3.
What are the key properties of 2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal?
2-(2-methylprop-2-enoxy)-2-prop-2-enylpent-4-enal has a molecular weight of 194.27 g/mol, XLogP of 2.67, 8 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)-2-prop-2-enylpent-4-enal is sourced from PubChem (CID 135083529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).