5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C18H28O2 — CID 5158539

IUPAC5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3
InChIKeyAPNQQQRDLMWNLM-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.93
Rot. Bonds9

About 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 5158539) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID5158539
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3
InChIKeyAPNQQQRDLMWNLM-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 5158539) is 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O.
What is the InChIKey of 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is APNQQQRDLMWNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3.
What are the key properties of 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.42 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5158539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).