3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal

C11H18O3 — CID 11095591

IUPAC3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal
SMILESCC(C)=C(C=O)CCC1(C)OCCO1
InChIInChI=1S/C11H18O3/c1-9(2)10(8-12)4-5-11(3)13-6-7-14-11/h8H,4-7H2,1-3H3
InChIKeyXEZHYKYEEIQPMK-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal

3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal (PubChem CID 11095591) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal
PubChem CID11095591
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal
SMILESCC(C)=C(C=O)CCC1(C)OCCO1
InChIInChI=1S/C11H18O3/c1-9(2)10(8-12)4-5-11(3)13-6-7-14-11/h8H,4-7H2,1-3H3
InChIKeyXEZHYKYEEIQPMK-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal?
The IUPAC name of 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal (CID 11095591) is 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal.
What is the SMILES notation for 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal?
The canonical SMILES for 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal is CC(C)=C(C=O)CCC1(C)OCCO1.
What is the InChIKey of 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal?
The InChIKey is XEZHYKYEEIQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)10(8-12)4-5-11(3)13-6-7-14-11/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal?
3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal is sourced from PubChem (CID 11095591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).