(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate

C28H48O3 — CID 174285754

IUPAC(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate
SMILESCCCCCCCC(=O)OC(=CC(C)CCC=C(C)C)C(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C28H48O3/c1-8-9-10-11-12-19-28(30)31-27(21-25(7)18-14-16-23(4)5)26(29)20-24(6)17-13-15-22(2)3/h15-16,21,24-25H,8-14,17-20H2,1-7H3
InChIKeyVCYNDELRRJGUOV-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.50
Rot. Bonds17

About (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate

(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate (PubChem CID 174285754) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate.

Molecular Properties

Compound Name(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate
PubChem CID174285754
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate
SMILESCCCCCCCC(=O)OC(=CC(C)CCC=C(C)C)C(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C28H48O3/c1-8-9-10-11-12-19-28(30)31-27(21-25(7)18-14-16-23(4)5)26(29)20-24(6)17-13-15-22(2)3/h15-16,21,24-25H,8-14,17-20H2,1-7H3
InChIKeyVCYNDELRRJGUOV-UHFFFAOYSA-N
XLogP8.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
(6R,10R)-2,6,10,14-tetramethyl-7-methylidenepentadeca-2,13-dien-8-one
CID 11312339
8,12-dimethyltridec-11-ene-3,6-dione
CID 138968115
2,5,9-trimethyldeca-1,8-dien-3-one
CID 71382341
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
sodium;hydride;2-methylpentanoyl undecanoate
CID 174060534
4-methyloctanoyl nonanoate
CID 56983372
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765

Frequently Asked Questions

What is the IUPAC name of (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate?
The IUPAC name of (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate (CID 174285754) is (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate.
What is the SMILES notation for (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate?
The canonical SMILES for (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate is CCCCCCCC(=O)OC(=CC(C)CCC=C(C)C)C(=O)CC(C)CCC=C(C)C.
What is the InChIKey of (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate?
The InChIKey is VCYNDELRRJGUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-8-9-10-11-12-19-28(30)31-27(21-25(7)18-14-16-23(4)5)26(29)20-24(6)17-13-15-22(2)3/h15-16,21,24-25H,8-14,17-20H2,1-7H3.
What are the key properties of (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate?
(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate has a molecular weight of 432.69 g/mol, XLogP of 8.50, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate is sourced from PubChem (CID 174285754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).