2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde

C12H16O2 — CID 10888770

IUPAC2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde
SMILESCC1=C(CC=O)C(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H16O2/c1-7-8(4-5-13)11(14)10-6-9(7)12(10,2)3/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyTYRJMANUDOWGSA-ZJUUUORDSA-N
MW192.26 g/mol
LogP2.14
Rot. Bonds2

About 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde

2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde (PubChem CID 10888770) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde
PubChem CID10888770
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde
SMILESCC1=C(CC=O)C(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H16O2/c1-7-8(4-5-13)11(14)10-6-9(7)12(10,2)3/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyTYRJMANUDOWGSA-ZJUUUORDSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.14
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-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde?
The IUPAC name of 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde (CID 10888770) is 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde?
The canonical SMILES for 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde is CC1=C(CC=O)C(=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde?
The InChIKey is TYRJMANUDOWGSA-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-8(4-5-13)11(14)10-6-9(7)12(10,2)3/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde?
2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde is sourced from PubChem (CID 10888770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).