1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate

C16H20O4 — CID 57253556

IUPAC1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate
SMILESCC=CC(CC1=C(C)C(=O)C(C)=C(C)C1=O)OC(C)=O
InChIInChI=1S/C16H20O4/c1-6-7-13(20-12(5)17)8-14-11(4)15(18)9(2)10(3)16(14)19/h6-7,13H,8H2,1-5H3
InChIKeyXCJYTJHLDNBVKX-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.69
Rot. Bonds4

About 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate

1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate (PubChem CID 57253556) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate.

Molecular Properties

Compound Name1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate
PubChem CID57253556
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate
SMILESCC=CC(CC1=C(C)C(=O)C(C)=C(C)C1=O)OC(C)=O
InChIInChI=1S/C16H20O4/c1-6-7-13(20-12(5)17)8-14-11(4)15(18)9(2)10(3)16(14)19/h6-7,13H,8H2,1-5H3
InChIKeyXCJYTJHLDNBVKX-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate?
The IUPAC name of 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate (CID 57253556) is 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate.
What is the SMILES notation for 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate?
The canonical SMILES for 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate is CC=CC(CC1=C(C)C(=O)C(C)=C(C)C1=O)OC(C)=O.
What is the InChIKey of 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate?
The InChIKey is XCJYTJHLDNBVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-7-13(20-12(5)17)8-14-11(4)15(18)9(2)10(3)16(14)19/h6-7,13H,8H2,1-5H3.
What are the key properties of 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate?
1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate has a molecular weight of 276.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-3-en-2-yl acetate is sourced from PubChem (CID 57253556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).