ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate

C18H24O6 — CID 10592951

IUPACethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
SMILESCCOC(=O)CCCC1=CC(=O)C(CCCC(=O)OCC)=CC1=O
InChIInChI=1S/C18H24O6/c1-3-23-17(21)9-5-7-13-11-16(20)14(12-15(13)19)8-6-10-18(22)24-4-2/h11-12H,3-10H2,1-2H3
InChIKeyRNHXDIUEVYARBM-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.46
Rot. Bonds10

About ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate

ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate (PubChem CID 10592951) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
PubChem CID10592951
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nameethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
SMILESCCOC(=O)CCCC1=CC(=O)C(CCCC(=O)OCC)=CC1=O
InChIInChI=1S/C18H24O6/c1-3-23-17(21)9-5-7-13-11-16(20)14(12-15(13)19)8-6-10-18(22)24-4-2/h11-12H,3-10H2,1-2H3
InChIKeyRNHXDIUEVYARBM-UHFFFAOYSA-N
XLogP2.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

diethyl hexanedioate
CID 160747628
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
diethyl icosanedioate
CID 5058538
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
CID 15437664
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
CID 11447746
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate (CID 10592951) is ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate is CCOC(=O)CCCC1=CC(=O)C(CCCC(=O)OCC)=CC1=O.
What is the InChIKey of ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate?
The InChIKey is RNHXDIUEVYARBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-3-23-17(21)9-5-7-13-11-16(20)14(12-15(13)19)8-6-10-18(22)24-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate?
ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate has a molecular weight of 336.38 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate is sourced from PubChem (CID 10592951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).