2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal

C14H20O2 — CID 71408786

IUPAC2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal
SMILESC=C(C)C=CC(=O)C(C)(C)CC=C(C)C=O
InChIInChI=1S/C14H20O2/c1-11(2)6-7-13(16)14(4,5)9-8-12(3)10-15/h6-8,10H,1,9H2,2-5H3
InChIKeyHCQDWABYGMQDLT-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.25
Rot. Bonds6

About 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal

2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal (PubChem CID 71408786) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal.

Molecular Properties

Compound Name2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal
PubChem CID71408786
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal
SMILESC=C(C)C=CC(=O)C(C)(C)CC=C(C)C=O
InChIInChI=1S/C14H20O2/c1-11(2)6-7-13(16)14(4,5)9-8-12(3)10-15/h6-8,10H,1,9H2,2-5H3
InChIKeyHCQDWABYGMQDLT-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal?
The IUPAC name of 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal (CID 71408786) is 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal.
What is the SMILES notation for 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal?
The canonical SMILES for 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal is C=C(C)C=CC(=O)C(C)(C)CC=C(C)C=O.
What is the InChIKey of 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal?
The InChIKey is HCQDWABYGMQDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)6-7-13(16)14(4,5)9-8-12(3)10-15/h6-8,10H,1,9H2,2-5H3.
What are the key properties of 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal?
2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal has a molecular weight of 220.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal is sourced from PubChem (CID 71408786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).