methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate

C22H42O4Si — CID 5366685

IUPACmethyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate
SMILESCCC1CCC(C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C)O1
InChIInChI=1S/C22H42O4Si/c1-6-19-17-18-20(25-19)21(26-27(3,4)5)15-13-11-9-7-8-10-12-14-16-22(23)24-2/h11,13,19-21H,6-10,12,14-18H2,1-5H3/b13-11-
InChIKeyRJJPPIHXZVQKPE-QBFSEMIESA-N
MW398.66 g/mol
LogP6.01
Rot. Bonds14

About methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate

methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate (PubChem CID 5366685) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate
PubChem CID5366685
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Namemethyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate
SMILESCCC1CCC(C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C)O1
InChIInChI=1S/C22H42O4Si/c1-6-19-17-18-20(25-19)21(26-27(3,4)5)15-13-11-9-7-8-10-12-14-16-22(23)24-2/h11,13,19-21H,6-10,12,14-18H2,1-5H3/b13-11-
InChIKeyRJJPPIHXZVQKPE-QBFSEMIESA-N
XLogP6.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.01
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

Tetrahydrofurfuryl oleate
CID 5354270
2-Methoxyethyl (9Z,12R)-12-(acetyloxy)-9-octadecenoate
CID 5354167
(9z)-7,12-Dihydroxy-13,16-epoxy-9-octadecenoic acid
CID 15841979
(9Z)-12-Hydroxy-13,16-epoxy-9-octadecenoic acid
CID 15841981
Tetrahydrofurfuryl 9-octadecenoate
CID 6278622
1-Monooleoylglycerol trimethylsilyl ether
CID 5366386
9-Octadecenoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 5366530
(z,z,z)9,12,15-Octadecatrienoic acid 2,3-bis[(trimethylsilyl)oxy]propyl ester
CID 21160049
Methyl 9,12,13-tris-(trimethylsilyloxy)-10-octadecenoate
CID 85854561
9,12,15-Octadecatrienoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester, (Z,Z,Z)-
CID 5362857
9,12,15-Octadecatrienoic acid, 2,3-bis[(trimethylsilyl)oxy]propyl ester, (Z,Z,Z)-
CID 5366384
2,3-Bis[(trimethylsilyl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate
CID 5366692

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate?
The IUPAC name of methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate (CID 5366685) is methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate.
What is the SMILES notation for methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate?
The canonical SMILES for methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate is CCC1CCC(C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C)O1.
What is the InChIKey of methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate?
The InChIKey is RJJPPIHXZVQKPE-QBFSEMIESA-N. The full InChI is InChI=1S/C22H42O4Si/c1-6-19-17-18-20(25-19)21(26-27(3,4)5)15-13-11-9-7-8-10-12-14-16-22(23)24-2/h11,13,19-21H,6-10,12,14-18H2,1-5H3/b13-11-.
What are the key properties of methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate?
methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate has a molecular weight of 398.66 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-(5-ethyloxolan-2-yl)-12-trimethylsilyloxydodec-9-enoate is sourced from PubChem (CID 5366685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).