spiro[2.4]hepta-4,6-diene-2-carbaldehyde

C8H8O — CID 13331179

IUPACspiro[2.4]hepta-4,6-diene-2-carbaldehyde
SMILESO=CC1CC12C=CC=C2
InChIInChI=1S/C8H8O/c9-6-7-5-8(7)3-1-2-4-8/h1-4,6-7H,5H2
InChIKeyLFGGYWPAPZBNPA-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.32
Rot. Bonds1

About spiro[2.4]hepta-4,6-diene-2-carbaldehyde

spiro[2.4]hepta-4,6-diene-2-carbaldehyde (PubChem CID 13331179) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is spiro[2.4]hepta-4,6-diene-2-carbaldehyde.

Molecular Properties

Compound Namespiro[2.4]hepta-4,6-diene-2-carbaldehyde
PubChem CID13331179
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Namespiro[2.4]hepta-4,6-diene-2-carbaldehyde
SMILESO=CC1CC12C=CC=C2
InChIInChI=1S/C8H8O/c9-6-7-5-8(7)3-1-2-4-8/h1-4,6-7H,5H2
InChIKeyLFGGYWPAPZBNPA-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[2.4]hepta-4,6-diene-2-carbaldehyde?
The IUPAC name of spiro[2.4]hepta-4,6-diene-2-carbaldehyde (CID 13331179) is spiro[2.4]hepta-4,6-diene-2-carbaldehyde.
What is the SMILES notation for spiro[2.4]hepta-4,6-diene-2-carbaldehyde?
The canonical SMILES for spiro[2.4]hepta-4,6-diene-2-carbaldehyde is O=CC1CC12C=CC=C2.
What is the InChIKey of spiro[2.4]hepta-4,6-diene-2-carbaldehyde?
The InChIKey is LFGGYWPAPZBNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c9-6-7-5-8(7)3-1-2-4-8/h1-4,6-7H,5H2.
What are the key properties of spiro[2.4]hepta-4,6-diene-2-carbaldehyde?
spiro[2.4]hepta-4,6-diene-2-carbaldehyde has a molecular weight of 120.15 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2.4]hepta-4,6-diene-2-carbaldehyde is sourced from PubChem (CID 13331179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).