[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C24H32O9 — CID 56958793

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(=O)OCC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H32O9/c1-15(2)8-7-9-16(3)10-11-30-23(29)22(20(27)14-31-17(4)25)19(26)12-18-13-21(28)33-24(5,6)32-18/h8,10,13,22H,7,9,11-12,14H2,1-6H3/b16-10+
InChIKeyFKJSVTUFXMGBSQ-MHWRWJLKSA-N
MW464.51 g/mol
LogP3.12
Rot. Bonds12

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 56958793) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID56958793
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(=O)OCC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H32O9/c1-15(2)8-7-9-16(3)10-11-30-23(29)22(20(27)14-31-17(4)25)19(26)12-18-13-21(28)33-24(5,6)32-18/h8,10,13,22H,7,9,11-12,14H2,1-6H3/b16-10+
InChIKeyFKJSVTUFXMGBSQ-MHWRWJLKSA-N
XLogP3.12
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 70194040

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 56958793) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC(=O)OCC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is FKJSVTUFXMGBSQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H32O9/c1-15(2)8-7-9-16(3)10-11-30-23(29)22(20(27)14-31-17(4)25)19(26)12-18-13-21(28)33-24(5,6)32-18/h8,10,13,22H,7,9,11-12,14H2,1-6H3/b16-10+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 464.51 g/mol, XLogP of 3.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(2-acetyloxyacetyl)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 56958793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).