(1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde

C9H14O — CID 92975100

IUPAC(1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde
SMILESO=C[C@@]12CCC[C@@H](CC1)C2
InChIInChI=1S/C9H14O/c10-7-9-4-1-2-8(6-9)3-5-9/h7-8H,1-6H2/t8-,9-/m0/s1
InChIKeyHMCGOXDZKSJAIR-IUCAKERBSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds1

About (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde

(1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde (PubChem CID 92975100) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde
PubChem CID92975100
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde
SMILESO=C[C@@]12CCC[C@@H](CC1)C2
InChIInChI=1S/C9H14O/c10-7-9-4-1-2-8(6-9)3-5-9/h7-8H,1-6H2/t8-,9-/m0/s1
InChIKeyHMCGOXDZKSJAIR-IUCAKERBSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.16
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 (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde?
The IUPAC name of (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde (CID 92975100) is (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde.
What is the SMILES notation for (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde?
The canonical SMILES for (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde is O=C[C@@]12CCC[C@@H](CC1)C2.
What is the InChIKey of (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde?
The InChIKey is HMCGOXDZKSJAIR-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O/c10-7-9-4-1-2-8(6-9)3-5-9/h7-8H,1-6H2/t8-,9-/m0/s1.
What are the key properties of (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde?
(1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-bicyclo[3.2.1]octane-1-carbaldehyde is sourced from PubChem (CID 92975100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).