3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde

C10H14O2 — CID 87057838

IUPAC3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde
SMILESO=CC1CCC=C2CCCOC21
InChIInChI=1S/C10H14O2/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h3,7,9-10H,1-2,4-6H2
InChIKeyGJRPTDMGVFSQOH-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde

3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde (PubChem CID 87057838) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde
PubChem CID87057838
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde
SMILESO=CC1CCC=C2CCCOC21
InChIInChI=1S/C10H14O2/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h3,7,9-10H,1-2,4-6H2
InChIKeyGJRPTDMGVFSQOH-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
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 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde (CID 87057838) is 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde is O=CC1CCC=C2CCCOC21.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde?
The InChIKey is GJRPTDMGVFSQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h3,7,9-10H,1-2,4-6H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde?
3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde is sourced from PubChem (CID 87057838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).