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

C27H32O12 — CID 19757167

IUPACethyl 4-[5-(4-ethoxycarbonyl-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(=O)OCC)=C(OC)C2=O)=C(OC)C1=O
InChIInChI=1S/C27H32O12/c1-7-38-26(32)16-20(30)22(34-3)14(18(28)24(16)36-5)12-10-9-11-13-15-19(29)25(37-6)17(27(33)39-8-2)21(31)23(15)35-4/h7-13H2,1-6H3
InChIKeyCTNCEJHVKOPHFH-UHFFFAOYSA-N
MW548.54 g/mol
LogP1.97
Rot. Bonds14

About ethyl 4-[5-(4-ethoxycarbonyl-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-ethoxycarbonyl-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 19757167) has the molecular formula C27H32O12 and a molecular weight of 548.54 g/mol. Its IUPAC name is ethyl 4-[5-(4-ethoxycarbonyl-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-ethoxycarbonyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID19757167
Molecular FormulaC27H32O12
Molecular Weight548.54 g/mol
Exact Mass548.19
IUPAC Nameethyl 4-[5-(4-ethoxycarbonyl-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(=O)OCC)=C(OC)C2=O)=C(OC)C1=O
InChIInChI=1S/C27H32O12/c1-7-38-26(32)16-20(30)22(34-3)14(18(28)24(16)36-5)12-10-9-11-13-15-19(29)25(37-6)17(27(33)39-8-2)21(31)23(15)35-4/h7-13H2,1-6H3
InChIKeyCTNCEJHVKOPHFH-UHFFFAOYSA-N
XLogP1.97
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-ethoxycarbonyl-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-(4-ethoxycarbonyl-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-ethoxycarbonyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 19757167) is ethyl 4-[5-(4-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-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(=O)OCC)=C(OC)C2=O)=C(OC)C1=O.
What is the InChIKey of ethyl 4-[5-(4-ethoxycarbonyl-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 CTNCEJHVKOPHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O12/c1-7-38-26(32)16-20(30)22(34-3)14(18(28)24(16)36-5)12-10-9-11-13-15-19(29)25(37-6)17(27(33)39-8-2)21(31)23(15)35-4/h7-13H2,1-6H3.
What are the key properties of ethyl 4-[5-(4-ethoxycarbonyl-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-ethoxycarbonyl-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 548.54 g/mol, XLogP of 1.97, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-ethoxycarbonyl-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 19757167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).