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

C23H28O6 — CID 14822010

IUPAC[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCc2ccc(OC(C)=O)cc2)=C(C)C1=O
InChIInChI=1S/C23H28O6/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/h11-14H,5-10H2,1-4H3
InChIKeyPYZHBTDFKDPFMW-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.08
Rot. Bonds10

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

[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate (PubChem CID 14822010) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
PubChem CID14822010
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCc2ccc(OC(C)=O)cc2)=C(C)C1=O
InChIInChI=1S/C23H28O6/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/h11-14H,5-10H2,1-4H3
InChIKeyPYZHBTDFKDPFMW-UHFFFAOYSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
(4-decylphenyl) acetate
CID 57064765
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate
CID 10827931
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 142654790
[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
CID 46918951
[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 10326014

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]phenyl] acetate?
The IUPAC name of [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate (CID 14822010) is [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate.
What is the SMILES notation for [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate?
The canonical SMILES for [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] 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]phenyl] acetate?
The InChIKey is PYZHBTDFKDPFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/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/h11-14H,5-10H2,1-4H3.
What are the key properties of [4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate?
[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate has a molecular weight of 400.47 g/mol, XLogP of 4.08, 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]phenyl] acetate is sourced from PubChem (CID 14822010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).