3-(3-methylbut-2-enyl)oxane-3-carbaldehyde

C11H18O2 — CID 130640340

IUPAC3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
SMILESCC(C)=CCC1(C=O)CCCOC1
InChIInChI=1S/C11H18O2/c1-10(2)4-6-11(8-12)5-3-7-13-9-11/h4,8H,3,5-7,9H2,1-2H3
InChIKeyYWWSYVYOTHKRCF-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds3

About 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde

3-(3-methylbut-2-enyl)oxane-3-carbaldehyde (PubChem CID 130640340) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
PubChem CID130640340
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
SMILESCC(C)=CCC1(C=O)CCCOC1
InChIInChI=1S/C11H18O2/c1-10(2)4-6-11(8-12)5-3-7-13-9-11/h4,8H,3,5-7,9H2,1-2H3
InChIKeyYWWSYVYOTHKRCF-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde?
The IUPAC name of 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde (CID 130640340) is 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde.
What is the SMILES notation for 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde?
The canonical SMILES for 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde is CC(C)=CCC1(C=O)CCCOC1.
What is the InChIKey of 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde?
The InChIKey is YWWSYVYOTHKRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)4-6-11(8-12)5-3-7-13-9-11/h4,8H,3,5-7,9H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde?
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)oxane-3-carbaldehyde is sourced from PubChem (CID 130640340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).