3,3a,4,6a-tetrahydropentalene-1-carbaldehyde

C9H10O — CID 12861313

IUPAC3,3a,4,6a-tetrahydropentalene-1-carbaldehyde
SMILESO=CC1=CCC2CC=CC12
InChIInChI=1S/C9H10O/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,5-7,9H,2,4H2
InChIKeyHGDCWDICISOKQK-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.71
Rot. Bonds1

About 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde

3,3a,4,6a-tetrahydropentalene-1-carbaldehyde (PubChem CID 12861313) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde.

Molecular Properties

Compound Name3,3a,4,6a-tetrahydropentalene-1-carbaldehyde
PubChem CID12861313
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name3,3a,4,6a-tetrahydropentalene-1-carbaldehyde
SMILESO=CC1=CCC2CC=CC12
InChIInChI=1S/C9H10O/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,5-7,9H,2,4H2
InChIKeyHGDCWDICISOKQK-UHFFFAOYSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde?
The IUPAC name of 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde (CID 12861313) is 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde.
What is the SMILES notation for 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde?
The canonical SMILES for 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde is O=CC1=CCC2CC=CC12.
What is the InChIKey of 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde?
The InChIKey is HGDCWDICISOKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,5-7,9H,2,4H2.
What are the key properties of 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde?
3,3a,4,6a-tetrahydropentalene-1-carbaldehyde has a molecular weight of 134.18 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6a-tetrahydropentalene-1-carbaldehyde is sourced from PubChem (CID 12861313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).