(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one

C22H42O3Si2 — CID 11361896

IUPAC(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one
SMILESC/C=C/C=C/CCCC(=O)/C=C\CC[C@H](CCO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C22H42O3Si2/c1-8-9-10-11-12-13-16-21(23)17-14-15-18-22(25-27(5,6)7)19-20-24-26(2,3)4/h8-11,14,17,22H,12-13,15-16,18-20H2,1-7H3/b9-8+,11-10+,17-14-/t22-/m1/s1
InChIKeyGRYADSCKVANFIJ-HPFVZJGCSA-N
MW410.75 g/mol
LogP6.66
Rot. Bonds15

About (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one

(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one (PubChem CID 11361896) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one.

Molecular Properties

Compound Name(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one
PubChem CID11361896
Molecular FormulaC22H42O3Si2
Molecular Weight410.75 g/mol
Exact Mass410.27
IUPAC Name(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one
SMILESC/C=C/C=C/CCCC(=O)/C=C\CC[C@H](CCO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C22H42O3Si2/c1-8-9-10-11-12-13-16-21(23)17-14-15-18-22(25-27(5,6)7)19-20-24-26(2,3)4/h8-11,14,17,22H,12-13,15-16,18-20H2,1-7H3/b9-8+,11-10+,17-14-/t22-/m1/s1
InChIKeyGRYADSCKVANFIJ-HPFVZJGCSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one?
The IUPAC name of (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one (CID 11361896) is (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one.
What is the SMILES notation for (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one?
The canonical SMILES for (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one is C/C=C/C=C/CCCC(=O)/C=C\CC[C@H](CCO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one?
The InChIKey is GRYADSCKVANFIJ-HPFVZJGCSA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-8-9-10-11-12-13-16-21(23)17-14-15-18-22(25-27(5,6)7)19-20-24-26(2,3)4/h8-11,14,17,22H,12-13,15-16,18-20H2,1-7H3/b9-8+,11-10+,17-14-/t22-/m1/s1.
What are the key properties of (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one?
(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one has a molecular weight of 410.75 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one is sourced from PubChem (CID 11361896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).