2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

C13H18O2 — CID 142779701

IUPAC2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(CCC(C)C)C(=O)C=CC1=O
InChIInChI=1S/C13H18O2/c1-4-10-11(6-5-9(2)3)13(15)8-7-12(10)14/h7-9H,4-6H2,1-3H3
InChIKeyBFSWULJJKSZCRF-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds4

About 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 142779701) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID142779701
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(CCC(C)C)C(=O)C=CC1=O
InChIInChI=1S/C13H18O2/c1-4-10-11(6-5-9(2)3)13(15)8-7-12(10)14/h7-9H,4-6H2,1-3H3
InChIKeyBFSWULJJKSZCRF-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 142779701) is 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is CCC1=C(CCC(C)C)C(=O)C=CC1=O.
What is the InChIKey of 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BFSWULJJKSZCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-10-11(6-5-9(2)3)13(15)8-7-12(10)14/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 206.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142779701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).