[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate

C23H34O6 — CID 14822011

IUPAC[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCC2CCC(OC(C)=O)CC2)=C(C)C1=O
InChIInChI=1S/C23H34O6/c1-15-19(21(26)23(28-4)22(27-3)20(15)25)10-8-6-5-7-9-17-11-13-18(14-12-17)29-16(2)24/h17-18H,5-14H2,1-4H3
InChIKeyAPEBVIGZVBCDDS-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.42
Rot. Bonds10

About [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate

[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate (PubChem CID 14822011) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate
PubChem CID14822011
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCC2CCC(OC(C)=O)CC2)=C(C)C1=O
InChIInChI=1S/C23H34O6/c1-15-19(21(26)23(28-4)22(27-3)20(15)25)10-8-6-5-7-9-17-11-13-18(14-12-17)29-16(2)24/h17-18H,5-14H2,1-4H3
InChIKeyAPEBVIGZVBCDDS-UHFFFAOYSA-N
XLogP4.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate?
The IUPAC name of [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate (CID 14822011) is [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate.
What is the SMILES notation for [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate?
The canonical SMILES for [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate is COC1=C(OC)C(=O)C(CCCCCCC2CCC(OC(C)=O)CC2)=C(C)C1=O.
What is the InChIKey of [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate?
The InChIKey is APEBVIGZVBCDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-15-19(21(26)23(28-4)22(27-3)20(15)25)10-8-6-5-7-9-17-11-13-18(14-12-17)29-16(2)24/h17-18H,5-14H2,1-4H3.
What are the key properties of [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate?
[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate has a molecular weight of 406.52 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexyl] acetate is sourced from PubChem (CID 14822011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).