4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal

C8H12O3 — CID 71345348

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
SMILESCC1(CC=CC=O)OCCO1
InChIInChI=1S/C8H12O3/c1-8(4-2-3-5-9)10-6-7-11-8/h2-3,5H,4,6-7H2,1H3
InChIKeyBPKYMJPHQUGBSD-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

About 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal

4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal (PubChem CID 71345348) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
PubChem CID71345348
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
SMILESCC1(CC=CC=O)OCCO1
InChIInChI=1S/C8H12O3/c1-8(4-2-3-5-9)10-6-7-11-8/h2-3,5H,4,6-7H2,1H3
InChIKeyBPKYMJPHQUGBSD-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
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 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal (CID 71345348) is 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal is CC1(CC=CC=O)OCCO1.
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
The InChIKey is BPKYMJPHQUGBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(4-2-3-5-9)10-6-7-11-8/h2-3,5H,4,6-7H2,1H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal has a molecular weight of 156.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal is sourced from PubChem (CID 71345348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).