[3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate

C29H50O6 — CID 70593294

IUPAC[3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
SMILESCC(=O)OCC=C(CCCC(C)CCCC(C)C(CC=C(C)C)OC1CCCCO1)COC(C)=O
InChIInChI=1S/C29H50O6/c1-22(2)16-17-28(35-29-15-7-8-19-33-29)24(4)13-9-11-23(3)12-10-14-27(21-34-26(6)31)18-20-32-25(5)30/h16,18,23-24,28-29H,7-15,17,19-21H2,1-6H3
InChIKeyIDUGXYBPTPUVRZ-UHFFFAOYSA-N
MW494.71 g/mol
LogP6.92
Rot. Bonds17

About [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate

[3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate (PubChem CID 70593294) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
PubChem CID70593294
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name[3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
SMILESCC(=O)OCC=C(CCCC(C)CCCC(C)C(CC=C(C)C)OC1CCCCO1)COC(C)=O
InChIInChI=1S/C29H50O6/c1-22(2)16-17-28(35-29-15-7-8-19-33-29)24(4)13-9-11-23(3)12-10-14-27(21-34-26(6)31)18-20-32-25(5)30/h16,18,23-24,28-29H,7-15,17,19-21H2,1-6H3
InChIKeyIDUGXYBPTPUVRZ-UHFFFAOYSA-N
XLogP6.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate (CID 70593294) is [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate is CC(=O)OCC=C(CCCC(C)CCCC(C)C(CC=C(C)C)OC1CCCCO1)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate?
The InChIKey is IDUGXYBPTPUVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O6/c1-22(2)16-17-28(35-29-15-7-8-19-33-29)24(4)13-9-11-23(3)12-10-14-27(21-34-26(6)31)18-20-32-25(5)30/h16,18,23-24,28-29H,7-15,17,19-21H2,1-6H3.
What are the key properties of [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate?
[3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate has a molecular weight of 494.71 g/mol, XLogP of 6.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate is sourced from PubChem (CID 70593294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).