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

C13H18O2 — CID 154029427

IUPAC2-heptylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H18O2/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10H,2-7H2,1H3
InChIKeyKTMJTRUJSDGHGL-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.98
Rot. Bonds6

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

2-heptylcyclohexa-2,5-diene-1,4-dione (PubChem CID 154029427) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-heptylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-heptylcyclohexa-2,5-diene-1,4-dione
PubChem CID154029427
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-heptylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H18O2/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10H,2-7H2,1H3
InChIKeyKTMJTRUJSDGHGL-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.98
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-heptylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-heptylcyclohexa-2,5-diene-1,4-dione (CID 154029427) is 2-heptylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-heptylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-heptylcyclohexa-2,5-diene-1,4-dione is CCCCCCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-heptylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KTMJTRUJSDGHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10H,2-7H2,1H3.
What are the key properties of 2-heptylcyclohexa-2,5-diene-1,4-dione?
2-heptylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 206.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 154029427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).