(4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal

C10H14O3 — CID 134880396

IUPAC(4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal
SMILESCC(C)(C=O)C/C=C1\COCC1=O
InChIInChI=1S/C10H14O3/c1-10(2,7-11)4-3-8-5-13-6-9(8)12/h3,7H,4-6H2,1-2H3/b8-3+
InChIKeyPZUVOBSDEBNLIW-FPYGCLRLSA-N
MW182.22 g/mol
LogP1.13
Rot. Bonds3

About (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal

(4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal (PubChem CID 134880396) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal.

Molecular Properties

Compound Name(4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal
PubChem CID134880396
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal
SMILESCC(C)(C=O)C/C=C1\COCC1=O
InChIInChI=1S/C10H14O3/c1-10(2,7-11)4-3-8-5-13-6-9(8)12/h3,7H,4-6H2,1-2H3/b8-3+
InChIKeyPZUVOBSDEBNLIW-FPYGCLRLSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.13
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 (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal?
The IUPAC name of (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal (CID 134880396) is (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal.
What is the SMILES notation for (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal?
The canonical SMILES for (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal is CC(C)(C=O)C/C=C1\COCC1=O.
What is the InChIKey of (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal?
The InChIKey is PZUVOBSDEBNLIW-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2,7-11)4-3-8-5-13-6-9(8)12/h3,7H,4-6H2,1-2H3/b8-3+.
What are the key properties of (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal?
(4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal has a molecular weight of 182.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,2-dimethyl-4-(4-oxooxolan-3-ylidene)butanal is sourced from PubChem (CID 134880396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).