2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde

C10H14O2 — CID 6711561

IUPAC2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde
SMILESO=CC[C@H]1C(=O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H14O2/c11-5-4-9-8-3-1-2-7(8)6-10(9)12/h5,7-9H,1-4,6H2/t7-,8-,9+/m0/s1
InChIKeyCXUWTFVRSNMVAF-XHNCKOQMSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds2

About 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde

2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde (PubChem CID 6711561) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde
PubChem CID6711561
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde
SMILESO=CC[C@H]1C(=O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H14O2/c11-5-4-9-8-3-1-2-7(8)6-10(9)12/h5,7-9H,1-4,6H2/t7-,8-,9+/m0/s1
InChIKeyCXUWTFVRSNMVAF-XHNCKOQMSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde (CID 6711561) is 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde is O=CC[C@H]1C(=O)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde?
The InChIKey is CXUWTFVRSNMVAF-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H14O2/c11-5-4-9-8-3-1-2-7(8)6-10(9)12/h5,7-9H,1-4,6H2/t7-,8-,9+/m0/s1.
What are the key properties of 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde?
2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde is sourced from PubChem (CID 6711561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).