2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C16H24O4 — CID 158997179

IUPAC2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C16H24O4/c1-10-11(8-7-9-16(2,3)4)13(18)15(20-6)14(19-5)12(10)17/h7-9H2,1-6H3
InChIKeyATTPXQGDGRVYQF-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.18
Rot. Bonds5

About 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 158997179) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID158997179
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C16H24O4/c1-10-11(8-7-9-16(2,3)4)13(18)15(20-6)14(19-5)12(10)17/h7-9H2,1-6H3
InChIKeyATTPXQGDGRVYQF-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 158997179) is 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCC(C)(C)C)=C(C)C1=O.
What is the InChIKey of 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ATTPXQGDGRVYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-11(8-7-9-16(2,3)4)13(18)15(20-6)14(19-5)12(10)17/h7-9H2,1-6H3.
What are the key properties of 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158997179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).