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

C19H30O4 — CID 2971

IUPAC2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
InChIKeyVMEGFMNVSYVVOM-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.49
Rot. Bonds11

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

2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2971) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID2971
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
InChIKeyVMEGFMNVSYVVOM-UHFFFAOYSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.49
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

Idebenone
CID 3686
5-O-Methylembelin
CID 171489
Irisquinone
CID 5318483
Primin
CID 84800
Sorgoleone
CID 6475682
Pallasone A
CID 5928229
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 21668690
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595

Frequently Asked Questions

What is the IUPAC name of 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 2971) is 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VMEGFMNVSYVVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3.
What are the key properties of 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 322.45 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).