ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate

C17H24O4 — CID 12824119

IUPACethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
SMILESCCOC(=O)CCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H24O4/c1-5-21-15(18)10-8-6-7-9-14-13(4)16(19)11(2)12(3)17(14)20/h5-10H2,1-4H3
InChIKeyAKSFKNSNHZHHFT-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.30
Rot. Bonds7

About ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate

ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (PubChem CID 12824119) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
PubChem CID12824119
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
SMILESCCOC(=O)CCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H24O4/c1-5-21-15(18)10-8-6-7-9-14-13(4)16(19)11(2)12(3)17(14)20/h5-10H2,1-4H3
InChIKeyAKSFKNSNHZHHFT-UHFFFAOYSA-N
XLogP3.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The IUPAC name of ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (CID 12824119) is ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is CCOC(=O)CCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The InChIKey is AKSFKNSNHZHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-21-15(18)10-8-6-7-9-14-13(4)16(19)11(2)12(3)17(14)20/h5-10H2,1-4H3.
What are the key properties of ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate has a molecular weight of 292.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is sourced from PubChem (CID 12824119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).