(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

C14H18O3 — CID 6443189

IUPAC(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal
SMILESCC(=O)/C=C\C(=O)/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7-,11-9+,12-6+
InChIKeyPQXIJIXNDRFJBT-CRLUEARGSA-N
MW234.29 g/mol
LogP2.57
Rot. Bonds7

About (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal (PubChem CID 6443189) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal.

Molecular Properties

Compound Name(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal
PubChem CID6443189
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal
SMILESCC(=O)/C=C\C(=O)/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7-,11-9+,12-6+
InChIKeyPQXIJIXNDRFJBT-CRLUEARGSA-N
XLogP2.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal?
The IUPAC name of (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal (CID 6443189) is (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal.
What is the SMILES notation for (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal?
The canonical SMILES for (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal is CC(=O)/C=C\C(=O)/C(C)=C/CC/C(C)=C/C=O.
What is the InChIKey of (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal?
The InChIKey is PQXIJIXNDRFJBT-CRLUEARGSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7-,11-9+,12-6+.
What are the key properties of (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal?
(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal has a molecular weight of 234.29 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal is sourced from PubChem (CID 6443189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).