2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde

C12H20O — CID 14365455

IUPAC2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
SMILESCC12CCC(C1)C(C)(C)C2CC=O
InChIInChI=1S/C12H20O/c1-11(2)9-4-6-12(3,8-9)10(11)5-7-13/h7,9-10H,4-6,8H2,1-3H3
InChIKeyVBXSVDSJAMFGHW-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds2

About 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde

2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde (PubChem CID 14365455) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde.

Molecular Properties

Compound Name2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
PubChem CID14365455
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
SMILESCC12CCC(C1)C(C)(C)C2CC=O
InChIInChI=1S/C12H20O/c1-11(2)9-4-6-12(3,8-9)10(11)5-7-13/h7,9-10H,4-6,8H2,1-3H3
InChIKeyVBXSVDSJAMFGHW-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
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 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde?
The IUPAC name of 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde (CID 14365455) is 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde.
What is the SMILES notation for 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde?
The canonical SMILES for 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde is CC12CCC(C1)C(C)(C)C2CC=O.
What is the InChIKey of 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde?
The InChIKey is VBXSVDSJAMFGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)9-4-6-12(3,8-9)10(11)5-7-13/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde?
2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde is sourced from PubChem (CID 14365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).