1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde

C15H24O2 — CID 86673210

IUPAC1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde
SMILESCC1C(C)(C)C2CCC(C=O)C(=O)C2C1(C)C
InChIInChI=1S/C15H24O2/c1-9-14(2,3)11-7-6-10(8-16)13(17)12(11)15(9,4)5/h8-12H,6-7H2,1-5H3
InChIKeyCEZSTMWLTXBRLE-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde

1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde (PubChem CID 86673210) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde.

Molecular Properties

Compound Name1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde
PubChem CID86673210
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde
SMILESCC1C(C)(C)C2CCC(C=O)C(=O)C2C1(C)C
InChIInChI=1S/C15H24O2/c1-9-14(2,3)11-7-6-10(8-16)13(17)12(11)15(9,4)5/h8-12H,6-7H2,1-5H3
InChIKeyCEZSTMWLTXBRLE-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde?
The IUPAC name of 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde (CID 86673210) is 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde.
What is the SMILES notation for 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde?
The canonical SMILES for 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde is CC1C(C)(C)C2CCC(C=O)C(=O)C2C1(C)C.
What is the InChIKey of 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde?
The InChIKey is CEZSTMWLTXBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-14(2,3)11-7-6-10(8-16)13(17)12(11)15(9,4)5/h8-12H,6-7H2,1-5H3.
What are the key properties of 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde?
1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde is sourced from PubChem (CID 86673210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).