2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde

C14H16O3 — CID 89228936

IUPAC2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde
SMILESC/C=c1/ccc(=O)o/c1=C/C1C(C)CC1C=O
InChIInChI=1S/C14H16O3/c1-3-10-4-5-14(16)17-13(10)7-12-9(2)6-11(12)8-15/h3-5,7-9,11-12H,6H2,1-2H3/b10-3-,13-7+
InChIKeyPQQQZRNKIOTFJI-DNSJBVMHSA-N
MW232.28 g/mol
LogP0.69
Rot. Bonds2

About 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde

2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde (PubChem CID 89228936) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde
PubChem CID89228936
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde
SMILESC/C=c1/ccc(=O)o/c1=C/C1C(C)CC1C=O
InChIInChI=1S/C14H16O3/c1-3-10-4-5-14(16)17-13(10)7-12-9(2)6-11(12)8-15/h3-5,7-9,11-12H,6H2,1-2H3/b10-3-,13-7+
InChIKeyPQQQZRNKIOTFJI-DNSJBVMHSA-N
XLogP0.69
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde?
The IUPAC name of 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde (CID 89228936) is 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde?
The canonical SMILES for 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde is C/C=c1/ccc(=O)o/c1=C/C1C(C)CC1C=O.
What is the InChIKey of 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde?
The InChIKey is PQQQZRNKIOTFJI-DNSJBVMHSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-10-4-5-14(16)17-13(10)7-12-9(2)6-11(12)8-15/h3-5,7-9,11-12H,6H2,1-2H3/b10-3-,13-7+.
What are the key properties of 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde?
2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 89228936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).