[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate

C17H24O4 — CID 50916013

IUPAC[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate
SMILESCC(=O)OC(C=C(C)C)C(=O)/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C17H24O4/c1-12(2)11-16(21-15(5)19)17(20)14(4)8-6-7-13(3)9-10-18/h8-11,16H,6-7H2,1-5H3/b13-9+,14-8+
InChIKeyKBPCHQYDLCOCCC-UAUIHIKDSA-N
MW292.38 g/mol
LogP3.33
Rot. Bonds8

About [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate

[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate (PubChem CID 50916013) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate.

Molecular Properties

Compound Name[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate
PubChem CID50916013
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate
SMILESCC(=O)OC(C=C(C)C)C(=O)/C(C)=C/CC/C(C)=C/C=O
InChIInChI=1S/C17H24O4/c1-12(2)11-16(21-15(5)19)17(20)14(4)8-6-7-13(3)9-10-18/h8-11,16H,6-7H2,1-5H3/b13-9+,14-8+
InChIKeyKBPCHQYDLCOCCC-UAUIHIKDSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
CID 162877691
[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
CID 162992832
[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
CID 162995408
[(2E,5E)-3-acetyloxy-6,10-dimethyl-2-(2-oxoethylidene)undeca-5,9-dienyl] acetate
CID 11427672
ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
CID 11506756
[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-oxo-2H-furan-2-yl)octa-2,6-dienyl] acetate
CID 14706849
8-Oxogeranyl ether
CID 129681978
Methyl (2e,4s)-6-acetoxy-2-methyl-5-oxo-4-(pent-3-yloxy)hex-2-enoate
CID 129745937
Acetyl acetylethyl methacrylate
CID 129887102

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate?
The IUPAC name of [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate (CID 50916013) is [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate.
What is the SMILES notation for [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate?
The canonical SMILES for [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate is CC(=O)OC(C=C(C)C)C(=O)/C(C)=C/CC/C(C)=C/C=O.
What is the InChIKey of [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate?
The InChIKey is KBPCHQYDLCOCCC-UAUIHIKDSA-N. The full InChI is InChI=1S/C17H24O4/c1-12(2)11-16(21-15(5)19)17(20)14(4)8-6-7-13(3)9-10-18/h8-11,16H,6-7H2,1-5H3/b13-9+,14-8+.
What are the key properties of [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate?
[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate is sourced from PubChem (CID 50916013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).