(4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate

C21H30O6 — CID 4646381

IUPAC(4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC(C)=O)C1=O
InChIInChI=1S/C21H30O6/c1-4-5-6-7-8-9-10-11-12-13-17-20(25)19(26-15(2)22)14-18(24)21(17)27-16(3)23/h14H,4-13H2,1-3H3
InChIKeyHANDQIRUHFULHY-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.32
Rot. Bonds12

About (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate

(4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 4646381) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID4646381
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC(C)=O)C1=O
InChIInChI=1S/C21H30O6/c1-4-5-6-7-8-9-10-11-12-13-17-20(25)19(26-15(2)22)14-18(24)21(17)27-16(3)23/h14H,4-13H2,1-3H3
InChIKeyHANDQIRUHFULHY-UHFFFAOYSA-N
XLogP4.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.32
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-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate (CID 4646381) is (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate is CCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC(C)=O)C1=O.
What is the InChIKey of (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is HANDQIRUHFULHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-4-5-6-7-8-9-10-11-12-13-17-20(25)19(26-15(2)22)14-18(24)21(17)27-16(3)23/h14H,4-13H2,1-3H3.
What are the key properties of (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
(4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 378.47 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 4646381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).