2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C38H60O6 — CID 142457228

IUPAC2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.COCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H32O3.C18H28O3/c1-15-16(2)20(22)18(17(3)19(15)21)13-11-9-7-5-6-8-10-12-14-23-4;1-13-14(2)18(20)16(15(3)17(13)19)11-9-7-5-6-8-10-12-21-4/h5-14H2,1-4H3;5-12H2,1-4H3
InChIKeyJATRBCUEETZKGZ-UHFFFAOYSA-N
MW612.89 g/mol
LogP9.12
Rot. Bonds20

About 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 142457228) has the molecular formula C38H60O6 and a molecular weight of 612.89 g/mol. Its IUPAC name is 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID142457228
Molecular FormulaC38H60O6
Molecular Weight612.89 g/mol
Exact Mass612.44
IUPAC Name2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.COCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H32O3.C18H28O3/c1-15-16(2)20(22)18(17(3)19(15)21)13-11-9-7-5-6-8-10-12-14-23-4;1-13-14(2)18(20)16(15(3)17(13)19)11-9-7-5-6-8-10-12-21-4/h5-14H2,1-4H3;5-12H2,1-4H3
InChIKeyJATRBCUEETZKGZ-UHFFFAOYSA-N
XLogP9.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

6-Decyl-2-ethoxy-3-methoxy-5-methyl-1,4-benzoquinone
CID 192663
6-Decyl-3-ethoxy-2-methoxy-5-methyl-1,4-benzoquinone
CID 192664
6-Decyl-2,3-diethoxy-5-methyl-1,4-benzoquinone
CID 195271
2-[8-[2-[2,4-Dimethyl-3,6-dioxo-5-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-1,4-dien-1-yl]ethoxy]octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 142457229
2-[10-(2,2-Difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 159089093
3-(14-Hydroxytetradecyl)-2-methylcyclohex-2-en-1-one
CID 10381486
3-(13-Hydroxytridecyl)-2-methylcyclohex-2-en-1-one
CID 10495059
3-(11-Hydroxyundecyl)-2-methylcyclohex-2-en-1-one
CID 10731477
3-(12-Hydroxydodecyl)-2-methylcyclohex-2-en-1-one
CID 10780180
3-(15-Hydroxypentadecyl)-2-methylcyclohex-2-en-1-one
CID 10830727
2,3,5-Trimethyl-6-(5'-ethoxycarbonylpentyl)-1,4-benzoquinone
CID 12824119
2,3,5-Trimethyl-6-(6'-acetoxy-1'-oxohexyl)-1,4-benzoquinone
CID 12906159

Frequently Asked Questions

What is the IUPAC name of 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 142457228) is 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is COCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.COCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JATRBCUEETZKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.C18H28O3/c1-15-16(2)20(22)18(17(3)19(15)21)13-11-9-7-5-6-8-10-12-14-23-4;1-13-14(2)18(20)16(15(3)17(13)19)11-9-7-5-6-8-10-12-21-4/h5-14H2,1-4H3;5-12H2,1-4H3.
What are the key properties of 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 612.89 g/mol, XLogP of 9.12, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(8-methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142457228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).