ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate

C20H30O6 — CID 12824089

IUPACethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate
SMILESCCOC(=O)CCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H30O6/c1-5-26-16(21)13-11-9-7-6-8-10-12-15-14(2)17(22)19(24-3)20(25-4)18(15)23/h5-13H2,1-4H3
InChIKeyHGPNNKDQTDZHDM-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.64
Rot. Bonds12

About ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate

ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate (PubChem CID 12824089) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate.

Molecular Properties

Compound Nameethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate
PubChem CID12824089
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Nameethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate
SMILESCCOC(=O)CCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H30O6/c1-5-26-16(21)13-11-9-7-6-8-10-12-15-14(2)17(22)19(24-3)20(25-4)18(15)23/h5-13H2,1-4H3
InChIKeyHGPNNKDQTDZHDM-UHFFFAOYSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.64
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate?
The IUPAC name of ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate (CID 12824089) is ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate.
What is the SMILES notation for ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate?
The canonical SMILES for ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate is CCOC(=O)CCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate?
The InChIKey is HGPNNKDQTDZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-5-26-16(21)13-11-9-7-6-8-10-12-15-14(2)17(22)19(24-3)20(25-4)18(15)23/h5-13H2,1-4H3.
What are the key properties of ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate?
ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate has a molecular weight of 366.45 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nonanoate is sourced from PubChem (CID 12824089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).