[16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate

C28H42O8 — CID 163044950

IUPAC[16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OCC=C(CCC=C(C)CCC=C(CCC=C(C)COC(C)=O)COC(C)=O)COC(C)=O
InChIInChI=1S/C28H42O8/c1-21(11-8-15-28(20-36-26(6)32)16-17-33-23(3)29)10-7-13-27(19-35-25(5)31)14-9-12-22(2)18-34-24(4)30/h11-13,16H,7-10,14-15,17-20H2,1-6H3
InChIKeyUQJOWSCILFOFQR-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.32
Rot. Bonds17

About [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate

[16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 163044950) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID163044950
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name[16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OCC=C(CCC=C(C)CCC=C(CCC=C(C)COC(C)=O)COC(C)=O)COC(C)=O
InChIInChI=1S/C28H42O8/c1-21(11-8-15-28(20-36-26(6)32)16-17-33-23(3)29)10-7-13-27(19-35-25(5)31)14-9-12-22(2)18-34-24(4)30/h11-13,16H,7-10,14-15,17-20H2,1-6H3
InChIKeyUQJOWSCILFOFQR-UHFFFAOYSA-N
XLogP5.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate (CID 163044950) is [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OCC=C(CCC=C(C)CCC=C(CCC=C(C)COC(C)=O)COC(C)=O)COC(C)=O.
What is the InChIKey of [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is UQJOWSCILFOFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-21(11-8-15-28(20-36-26(6)32)16-17-33-23(3)29)10-7-13-27(19-35-25(5)31)14-9-12-22(2)18-34-24(4)30/h11-13,16H,7-10,14-15,17-20H2,1-6H3.
What are the key properties of [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate?
[16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 506.64 g/mol, XLogP of 5.32, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [16-acetyloxy-3,11-bis(acetyloxymethyl)-7,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 163044950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).