2-dodecylcyclohexa-2,5-diene-1,4-dione

C18H28O2 — CID 14597090

IUPAC2-dodecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20/h13-15H,2-12H2,1H3
InChIKeyDZKQVYPBPFZBMD-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.93
Rot. Bonds11

About 2-dodecylcyclohexa-2,5-diene-1,4-dione

2-dodecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14597090) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-dodecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-dodecylcyclohexa-2,5-diene-1,4-dione
PubChem CID14597090
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-dodecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20/h13-15H,2-12H2,1H3
InChIKeyDZKQVYPBPFZBMD-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.93
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'}

Analyze 2-dodecylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dodecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-dodecylcyclohexa-2,5-diene-1,4-dione (CID 14597090) is 2-dodecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-dodecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-dodecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-dodecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DZKQVYPBPFZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)20/h13-15H,2-12H2,1H3.
What are the key properties of 2-dodecylcyclohexa-2,5-diene-1,4-dione?
2-dodecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.42 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14597090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).