ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C24H28O10 — CID 19757204

IUPACethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OC)C(=O)C(CCCCCC2=C(OC)C(=O)C=C(OC)C2=O)=C(OC)C1=O
InChIInChI=1S/C24H28O10/c1-6-34-24(29)17-20(28)22(32-4)14(19(27)23(17)33-5)11-9-7-8-10-13-18(26)16(30-2)12-15(25)21(13)31-3/h12H,6-11H2,1-5H3
InChIKeyMWHDONYAJPSDDL-UHFFFAOYSA-N
MW476.48 g/mol
LogP2.04
Rot. Bonds12

About ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 19757204) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID19757204
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Nameethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OC)C(=O)C(CCCCCC2=C(OC)C(=O)C=C(OC)C2=O)=C(OC)C1=O
InChIInChI=1S/C24H28O10/c1-6-34-24(29)17-20(28)22(32-4)14(19(27)23(17)33-5)11-9-7-8-10-13-18(26)16(30-2)12-15(25)21(13)31-3/h12H,6-11H2,1-5H3
InChIKeyMWHDONYAJPSDDL-UHFFFAOYSA-N
XLogP2.04
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 19757204) is ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=C(OC)C(=O)C(CCCCCC2=C(OC)C(=O)C=C(OC)C2=O)=C(OC)C1=O.
What is the InChIKey of ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is MWHDONYAJPSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O10/c1-6-34-24(29)17-20(28)22(32-4)14(19(27)23(17)33-5)11-9-7-8-10-13-18(26)16(30-2)12-15(25)21(13)31-3/h12H,6-11H2,1-5H3.
What are the key properties of ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 2.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 19757204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).