(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile

C22H29NO2 — CID 73388857

IUPAC(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile
SMILESCC1=C(C)C(=O)C(CCCC/C=C/C/C=C/CCCC#N)=C(C)C1=O
InChIInChI=1S/C22H29NO2/c1-17-18(2)22(25)20(19(3)21(17)24)15-13-11-9-7-5-4-6-8-10-12-14-16-23/h5-8H,4,9-15H2,1-3H3/b7-5+,8-6+
InChIKeyWMKDFHJGEGZOQZ-KQQUZDAGSA-N
MW339.48 g/mol
LogP5.55
Rot. Bonds10

About (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile

(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile (PubChem CID 73388857) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile.

Molecular Properties

Compound Name(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile
PubChem CID73388857
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile
SMILESCC1=C(C)C(=O)C(CCCC/C=C/C/C=C/CCCC#N)=C(C)C1=O
InChIInChI=1S/C22H29NO2/c1-17-18(2)22(25)20(19(3)21(17)24)15-13-11-9-7-5-4-6-8-10-12-14-16-23/h5-8H,4,9-15H2,1-3H3/b7-5+,8-6+
InChIKeyWMKDFHJGEGZOQZ-KQQUZDAGSA-N
XLogP5.55
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile?
The IUPAC name of (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile (CID 73388857) is (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile.
What is the SMILES notation for (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile?
The canonical SMILES for (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile is CC1=C(C)C(=O)C(CCCC/C=C/C/C=C/CCCC#N)=C(C)C1=O.
What is the InChIKey of (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile?
The InChIKey is WMKDFHJGEGZOQZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C22H29NO2/c1-17-18(2)22(25)20(19(3)21(17)24)15-13-11-9-7-5-4-6-8-10-12-14-16-23/h5-8H,4,9-15H2,1-3H3/b7-5+,8-6+.
What are the key properties of (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile?
(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile has a molecular weight of 339.48 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile is sourced from PubChem (CID 73388857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).