[3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate

C28H50O6 — CID 54292906

IUPAC[3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
SMILESCCOC(C)OC(CC=C(C)C)C(C)CCCC(C)CCCC(=CCOC(C)=O)COC(C)=O
InChIInChI=1S/C28H50O6/c1-9-31-26(8)34-28(17-16-21(2)3)23(5)14-10-12-22(4)13-11-15-27(20-33-25(7)30)18-19-32-24(6)29/h16,18,22-23,26,28H,9-15,17,19-20H2,1-8H3
InChIKeyRYTIJYHODNLIMN-UHFFFAOYSA-N
MW482.70 g/mol
LogP6.78
Rot. Bonds19

About [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate

[3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate (PubChem CID 54292906) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
PubChem CID54292906
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name[3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
SMILESCCOC(C)OC(CC=C(C)C)C(C)CCCC(C)CCCC(=CCOC(C)=O)COC(C)=O
InChIInChI=1S/C28H50O6/c1-9-31-26(8)34-28(17-16-21(2)3)23(5)14-10-12-22(4)13-11-15-27(20-33-25(7)30)18-19-32-24(6)29/h16,18,22-23,26,28H,9-15,17,19-20H2,1-8H3
InChIKeyRYTIJYHODNLIMN-UHFFFAOYSA-N
XLogP6.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate (CID 54292906) is [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate is CCOC(C)OC(CC=C(C)C)C(C)CCCC(C)CCCC(=CCOC(C)=O)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate?
The InChIKey is RYTIJYHODNLIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O6/c1-9-31-26(8)34-28(17-16-21(2)3)23(5)14-10-12-22(4)13-11-15-27(20-33-25(7)30)18-19-32-24(6)29/h16,18,22-23,26,28H,9-15,17,19-20H2,1-8H3.
What are the key properties of [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate?
[3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate has a molecular weight of 482.70 g/mol, XLogP of 6.78, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate is sourced from PubChem (CID 54292906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).