2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H30O2 — CID 15091459

IUPAC2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C19H30O2/c1-5-6-7-8-9-10-11-12-13-17-16(4)18(20)14(2)15(3)19(17)21/h5-13H2,1-4H3
InChIKeyCIMKKDMWOKSBPD-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.32
Rot. Bonds9

About 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15091459) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID15091459
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C19H30O2/c1-5-6-7-8-9-10-11-12-13-17-16(4)18(20)14(2)15(3)19(17)21/h5-13H2,1-4H3
InChIKeyCIMKKDMWOKSBPD-UHFFFAOYSA-N
XLogP5.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 15091459) is 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CIMKKDMWOKSBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-6-7-8-9-10-11-12-13-17-16(4)18(20)14(2)15(3)19(17)21/h5-13H2,1-4H3.
What are the key properties of 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.45 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15091459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).