1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate

C27H56O4Si2 — CID 5366530

IUPAC1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
InChIInChI=1S/C27H56O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)31-26(24-29-32(2,3)4)25-30-33(5,6)7/h15-16,26H,8-14,17-25H2,1-7H3/b16-15+
InChIKeyLPQFHKYPXYZZOR-FOCLMDBBSA-N
MW500.91 g/mol
LogP8.64
Rot. Bonds22

About 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate

1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate (PubChem CID 5366530) has the molecular formula C27H56O4Si2 and a molecular weight of 500.91 g/mol. Its IUPAC name is 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate
PubChem CID5366530
Molecular FormulaC27H56O4Si2
Molecular Weight500.91 g/mol
Exact Mass500.37
IUPAC Name1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
InChIInChI=1S/C27H56O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)31-26(24-29-32(2,3)4)25-30-33(5,6)7/h15-16,26H,8-14,17-25H2,1-7H3/b16-15+
InChIKeyLPQFHKYPXYZZOR-FOCLMDBBSA-N
XLogP8.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
Glyceryl Trierucate
CID 5463075
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890
1,2-Dioleoyl-3-palmitoylglycerol
CID 25240174
Triglyceride OLO,sn
CID 10854964
Glyceryl Triacetyl Ricinoleate
CID 22833298
1,3-Distearoyl-2-oleoylglycerol
CID 13183956
1,3-Linolein-2-olein
CID 11007443
Tri-10(Z)-Nonadecenoin
CID 14029830

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate?
The IUPAC name of 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate (CID 5366530) is 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate.
What is the SMILES notation for 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate?
The canonical SMILES for 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C.
What is the InChIKey of 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate?
The InChIKey is LPQFHKYPXYZZOR-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H56O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)31-26(24-29-32(2,3)4)25-30-33(5,6)7/h15-16,26H,8-14,17-25H2,1-7H3/b16-15+.
What are the key properties of 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate?
1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate has a molecular weight of 500.91 g/mol, XLogP of 8.64, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trimethylsilyloxy)propan-2-yl (E)-octadec-9-enoate is sourced from PubChem (CID 5366530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).