2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C15H22O4 — CID 15294744

IUPAC2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C15H22O4/c1-5-6-7-8-9-11-10(2)12(16)14(18-3)15(19-4)13(11)17/h5-9H2,1-4H3
InChIKeyZOCHBOVCJPRXOT-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.93
Rot. Bonds7

About 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15294744) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID15294744
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C15H22O4/c1-5-6-7-8-9-11-10(2)12(16)14(18-3)15(19-4)13(11)17/h5-9H2,1-4H3
InChIKeyZOCHBOVCJPRXOT-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
CID 58726785
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione
CID 57193030
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
2-methoxy-6-methyl-5-(9,9,10,10-tetradeuterio-10-hydroxydecyl)-3-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione
CID 72943536
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
CID 90097577
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 15294744) is 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZOCHBOVCJPRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-6-7-8-9-11-10(2)12(16)14(18-3)15(19-4)13(11)17/h5-9H2,1-4H3.
What are the key properties of 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 266.34 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15294744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).