4-(1,3-dioxolan-2-yl)-2-methylidenebutanal

C8H12O3 — CID 11344142

IUPAC4-(1,3-dioxolan-2-yl)-2-methylidenebutanal
SMILESC=C(C=O)CCC1OCCO1
InChIInChI=1S/C8H12O3/c1-7(6-9)2-3-8-10-4-5-11-8/h6,8H,1-5H2
InChIKeyAFSWDXMCXDSXBJ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds4

About 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal

4-(1,3-dioxolan-2-yl)-2-methylidenebutanal (PubChem CID 11344142) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-2-methylidenebutanal
PubChem CID11344142
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-(1,3-dioxolan-2-yl)-2-methylidenebutanal
SMILESC=C(C=O)CCC1OCCO1
InChIInChI=1S/C8H12O3/c1-7(6-9)2-3-8-10-4-5-11-8/h6,8H,1-5H2
InChIKeyAFSWDXMCXDSXBJ-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-(1,3-dioxolan-2-yl)-2-methylidenebutanal?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal (CID 11344142) is 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal is C=C(C=O)CCC1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal?
The InChIKey is AFSWDXMCXDSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-7(6-9)2-3-8-10-4-5-11-8/h6,8H,1-5H2.
What are the key properties of 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal?
4-(1,3-dioxolan-2-yl)-2-methylidenebutanal has a molecular weight of 156.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-2-methylidenebutanal is sourced from PubChem (CID 11344142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).