(7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal

C14H20O3 — CID 135225406

IUPAC(7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal
SMILESC=C/C(OC)=C(C)\C=C\C(=O)CCCCC=O
InChIInChI=1S/C14H20O3/c1-4-14(17-3)12(2)9-10-13(16)8-6-5-7-11-15/h4,9-11H,1,5-8H2,2-3H3/b10-9+,14-12+
InChIKeyAYAUANRGPHLIHW-MSEVIDPPSA-N
MW236.31 g/mol
LogP2.98
Rot. Bonds9

About (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal

(7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal (PubChem CID 135225406) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal.

Molecular Properties

Compound Name(7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal
PubChem CID135225406
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal
SMILESC=C/C(OC)=C(C)\C=C\C(=O)CCCCC=O
InChIInChI=1S/C14H20O3/c1-4-14(17-3)12(2)9-10-13(16)8-6-5-7-11-15/h4,9-11H,1,5-8H2,2-3H3/b10-9+,14-12+
InChIKeyAYAUANRGPHLIHW-MSEVIDPPSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal?
The IUPAC name of (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal (CID 135225406) is (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal.
What is the SMILES notation for (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal?
The canonical SMILES for (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal is C=C/C(OC)=C(C)\C=C\C(=O)CCCCC=O.
What is the InChIKey of (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal?
The InChIKey is AYAUANRGPHLIHW-MSEVIDPPSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-14(17-3)12(2)9-10-13(16)8-6-5-7-11-15/h4,9-11H,1,5-8H2,2-3H3/b10-9+,14-12+.
What are the key properties of (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal?
(7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal has a molecular weight of 236.31 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-10-methoxy-9-methyl-6-oxododeca-7,9,11-trienal is sourced from PubChem (CID 135225406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).