[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

C21H32O6 — CID 163099579

IUPAC[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)[C@H](C/C=C(\C)COC(C)=O)OC(C)=O
InChIInChI=1S/C21H32O6/c1-15(12-13-25-18(4)22)8-7-9-17(3)21(27-20(6)24)11-10-16(2)14-26-19(5)23/h9-10,12,21H,7-8,11,13-14H2,1-6H3/b15-12+,16-10+,17-9+/t21-/m0/s1
InChIKeyCONZVMGKHGPFDE-PCFNEIJGSA-N
MW380.48 g/mol
LogP4.05
Rot. Bonds11

About [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate (PubChem CID 163099579) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
PubChem CID163099579
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)[C@H](C/C=C(\C)COC(C)=O)OC(C)=O
InChIInChI=1S/C21H32O6/c1-15(12-13-25-18(4)22)8-7-9-17(3)21(27-20(6)24)11-10-16(2)14-26-19(5)23/h9-10,12,21H,7-8,11,13-14H2,1-6H3/b15-12+,16-10+,17-9+/t21-/m0/s1
InChIKeyCONZVMGKHGPFDE-PCFNEIJGSA-N
XLogP4.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate (CID 163099579) is [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)[C@H](C/C=C(\C)COC(C)=O)OC(C)=O.
What is the InChIKey of [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate?
The InChIKey is CONZVMGKHGPFDE-PCFNEIJGSA-N. The full InChI is InChI=1S/C21H32O6/c1-15(12-13-25-18(4)22)8-7-9-17(3)21(27-20(6)24)11-10-16(2)14-26-19(5)23/h9-10,12,21H,7-8,11,13-14H2,1-6H3/b15-12+,16-10+,17-9+/t21-/m0/s1.
What are the key properties of [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate?
[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate has a molecular weight of 380.48 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 163099579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).