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

C18H26O5 — CID 86344775

IUPACethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
SMILESCCOC(=O)CCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H26O5/c1-6-23-15(19)8-10-18(5,22)9-7-14-13(4)16(20)11(2)12(3)17(14)21/h22H,6-10H2,1-5H3
InChIKeyOUFXXDNULMWPTQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.67
Rot. Bonds7

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

ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (PubChem CID 86344775) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
PubChem CID86344775
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
SMILESCCOC(=O)CCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H26O5/c1-6-23-15(19)8-10-18(5,22)9-7-14-13(4)16(20)11(2)12(3)17(14)21/h22H,6-10H2,1-5H3
InChIKeyOUFXXDNULMWPTQ-UHFFFAOYSA-N
XLogP2.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The IUPAC name of ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (CID 86344775) is ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.
What is the SMILES notation for ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The canonical SMILES for ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is CCOC(=O)CCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The InChIKey is OUFXXDNULMWPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-6-23-15(19)8-10-18(5,22)9-7-14-13(4)16(20)11(2)12(3)17(14)21/h22H,6-10H2,1-5H3.
What are the key properties of ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate has a molecular weight of 322.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is sourced from PubChem (CID 86344775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).