2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde

C11H18O3 — CID 88787695

IUPAC2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde
SMILESCOCC(C)=CCC1OCCC1C=O
InChIInChI=1S/C11H18O3/c1-9(8-13-2)3-4-11-10(7-12)5-6-14-11/h3,7,10-11H,4-6,8H2,1-2H3
InChIKeyCKPOAANSOGLYJQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.57
Rot. Bonds5

About 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde

2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde (PubChem CID 88787695) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde
PubChem CID88787695
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde
SMILESCOCC(C)=CCC1OCCC1C=O
InChIInChI=1S/C11H18O3/c1-9(8-13-2)3-4-11-10(7-12)5-6-14-11/h3,7,10-11H,4-6,8H2,1-2H3
InChIKeyCKPOAANSOGLYJQ-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde?
The IUPAC name of 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde (CID 88787695) is 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde.
What is the SMILES notation for 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde?
The canonical SMILES for 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde is COCC(C)=CCC1OCCC1C=O.
What is the InChIKey of 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde?
The InChIKey is CKPOAANSOGLYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(8-13-2)3-4-11-10(7-12)5-6-14-11/h3,7,10-11H,4-6,8H2,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde?
2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylbut-2-enyl)oxolane-3-carbaldehyde is sourced from PubChem (CID 88787695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).