3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal

C10H16O2 — CID 86640448

IUPAC3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal
SMILESCC(C)(CC=O)C1=CCOCC1
InChIInChI=1S/C10H16O2/c1-10(2,5-6-11)9-3-7-12-8-4-9/h3,6H,4-5,7-8H2,1-2H3
InChIKeyZZBNRNYSWJRNOE-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal

3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal (PubChem CID 86640448) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal
PubChem CID86640448
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal
SMILESCC(C)(CC=O)C1=CCOCC1
InChIInChI=1S/C10H16O2/c1-10(2,5-6-11)9-3-7-12-8-4-9/h3,6H,4-5,7-8H2,1-2H3
InChIKeyZZBNRNYSWJRNOE-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal (CID 86640448) is 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal is CC(C)(CC=O)C1=CCOCC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal?
The InChIKey is ZZBNRNYSWJRNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,5-6-11)9-3-7-12-8-4-9/h3,6H,4-5,7-8H2,1-2H3.
What are the key properties of 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal?
3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-4-yl)-3-methylbutanal is sourced from PubChem (CID 86640448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).