[3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate

C54H94O10 — CID 45109834

IUPAC[3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C54H94O10/c1-6-8-10-12-14-16-18-20-22-24-29-33-37-41-48(55)63-44-47(64-49(56)42-38-34-30-25-23-21-19-17-15-13-11-9-7-2)54(59)62-43-39-35-31-27-26-28-32-36-40-46-45(3)50(57)52(60-4)53(61-5)51(46)58/h47H,6-44H2,1-5H3
InChIKeyOUOBQZXZCCIGDN-UHFFFAOYSA-N
MW903.34 g/mol
LogP14.43
Rot. Bonds45

About [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate

[3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate (PubChem CID 45109834) has the molecular formula C54H94O10 and a molecular weight of 903.34 g/mol. Its IUPAC name is [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate
PubChem CID45109834
Molecular FormulaC54H94O10
Molecular Weight903.34 g/mol
Exact Mass902.68
IUPAC Name[3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C54H94O10/c1-6-8-10-12-14-16-18-20-22-24-29-33-37-41-48(55)63-44-47(64-49(56)42-38-34-30-25-23-21-19-17-15-13-11-9-7-2)54(59)62-43-39-35-31-27-26-28-32-36-40-46-45(3)50(57)52(60-4)53(61-5)51(46)58/h47H,6-44H2,1-5H3
InChIKeyOUOBQZXZCCIGDN-UHFFFAOYSA-N
XLogP14.43
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.34
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate with MolForge

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Related Compounds

(4-Methoxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
CID 5319396
(4-Methoxy-5-methyl-3,6-dioxo-2-tridecylcyclohexa-1,4-dien-1-yl) acetate
CID 5321663
(4-Acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
CID 101128764
2-(10-(Acetyloxy)decyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione
CID 11090205
6-Decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
CID 45359357
2,3-Dimethoxy-5-methyl-6-(12-methoxycarbonyldodecyl)-1,4-benzoquinone
CID 12824087
2,3-Dimethoxy-5-methyl-6-(8'-ethoxycarbonyloctyl)-1,4-benzoquinone
CID 12824089
6-(11-Acetoxyundecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone
CID 12832653
6-(9-Acetoxynonyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone
CID 12832656
6-(12-Acetoxydodecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone
CID 12881465
(5-Ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate
CID 21465650
(2-Ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate
CID 21465651

Frequently Asked Questions

What is the IUPAC name of [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate?
The IUPAC name of [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate (CID 45109834) is [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate.
What is the SMILES notation for [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate?
The canonical SMILES for [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate?
The InChIKey is OUOBQZXZCCIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H94O10/c1-6-8-10-12-14-16-18-20-22-24-29-33-37-41-48(55)63-44-47(64-49(56)42-38-34-30-25-23-21-19-17-15-13-11-9-7-2)54(59)62-43-39-35-31-27-26-28-32-36-40-46-45(3)50(57)52(60-4)53(61-5)51(46)58/h47H,6-44H2,1-5H3.
What are the key properties of [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate?
[3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate has a molecular weight of 903.34 g/mol, XLogP of 14.43, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxy]-2-hexadecanoyloxy-3-oxopropyl] hexadecanoate is sourced from PubChem (CID 45109834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).