2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde

C16H20O2 — CID 117069897

IUPAC2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
SMILESO=CCC1C2CC3C(CC=O)C4CC1C1C2C3C41
InChIInChI=1S/C16H20O2/c17-3-1-7-9-5-11-8(2-4-18)12-6-10(7)14-13(9)15(11)16(12)14/h3-4,7-16H,1-2,5-6H2
InChIKeyRLDFTJFVTSJFSL-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.17
Rot. Bonds4

About 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde

2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde (PubChem CID 117069897) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
PubChem CID117069897
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
SMILESO=CCC1C2CC3C(CC=O)C4CC1C1C2C3C41
InChIInChI=1S/C16H20O2/c17-3-1-7-9-5-11-8(2-4-18)12-6-10(7)14-13(9)15(11)16(12)14/h3-4,7-16H,1-2,5-6H2
InChIKeyRLDFTJFVTSJFSL-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.17
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-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde?
The IUPAC name of 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde (CID 117069897) is 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde.
What is the SMILES notation for 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde?
The canonical SMILES for 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde is O=CCC1C2CC3C(CC=O)C4CC1C1C2C3C41.
What is the InChIKey of 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde?
The InChIKey is RLDFTJFVTSJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-3-1-7-9-5-11-8(2-4-18)12-6-10(7)14-13(9)15(11)16(12)14/h3-4,7-16H,1-2,5-6H2.
What are the key properties of 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde?
2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde has a molecular weight of 244.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde is sourced from PubChem (CID 117069897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).