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

C28H36O10 — CID 19757214

IUPACethyl 4-[5-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCC1=C(OC)C(=O)C(CCCCCC2=C(OC)C(=O)C(C(=O)OCC)=C(OC)C2=O)=C(OC)C1=O
InChIInChI=1S/C28H36O10/c1-7-9-13-16-20(29)25(35-4)17(21(30)24(16)34-3)14-11-10-12-15-18-22(31)27(37-6)19(28(33)38-8-2)23(32)26(18)36-5/h7-15H2,1-6H3
InChIKeyXWHCMCFXKJRRTO-UHFFFAOYSA-N
MW532.59 g/mol
LogP3.60
Rot. Bonds15

About ethyl 4-[5-(4-butyl-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-(4-butyl-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 19757214) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is ethyl 4-[5-(4-butyl-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-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID19757214
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Nameethyl 4-[5-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCC1=C(OC)C(=O)C(CCCCCC2=C(OC)C(=O)C(C(=O)OCC)=C(OC)C2=O)=C(OC)C1=O
InChIInChI=1S/C28H36O10/c1-7-9-13-16-20(29)25(35-4)17(21(30)24(16)34-3)14-11-10-12-15-18-22(31)27(37-6)19(28(33)38-8-2)23(32)26(18)36-5/h7-15H2,1-6H3
InChIKeyXWHCMCFXKJRRTO-UHFFFAOYSA-N
XLogP3.60
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.60
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-(4-butyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-butyl-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-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 19757214) is ethyl 4-[5-(4-butyl-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-(4-butyl-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-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCCCC1=C(OC)C(=O)C(CCCCCC2=C(OC)C(=O)C(C(=O)OCC)=C(OC)C2=O)=C(OC)C1=O.
What is the InChIKey of ethyl 4-[5-(4-butyl-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 XWHCMCFXKJRRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O10/c1-7-9-13-16-20(29)25(35-4)17(21(30)24(16)34-3)14-11-10-12-15-18-22(31)27(37-6)19(28(33)38-8-2)23(32)26(18)36-5/h7-15H2,1-6H3.
What are the key properties of ethyl 4-[5-(4-butyl-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-(4-butyl-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 532.59 g/mol, XLogP of 3.60, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-butyl-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 19757214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).