methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate

C31H64O4Si2 — CID 101323125

IUPACmethyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si2/c1-13-14-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-15-16-18-20-23-26-29(32)33-8/h19,22,27-28H,13-18,20-21,23-26H2,1-12H3/b22-19-
InChIKeyKKKRJPLCPSSPNS-QOCHGBHMSA-N
MW557.02 g/mol
LogP10.20
Rot. Bonds19

About methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate

methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate (PubChem CID 101323125) has the molecular formula C31H64O4Si2 and a molecular weight of 557.02 g/mol. Its IUPAC name is methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
PubChem CID101323125
Molecular FormulaC31H64O4Si2
Molecular Weight557.02 g/mol
Exact Mass556.43
IUPAC Namemethyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si2/c1-13-14-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-15-16-18-20-23-26-29(32)33-8/h19,22,27-28H,13-18,20-21,23-26H2,1-12H3/b22-19-
InChIKeyKKKRJPLCPSSPNS-QOCHGBHMSA-N
XLogP10.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 510.20
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'}

Analyze methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyldimethylsilyl oleate
CID 71571457
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 (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
Methyl 9,12,13-tris-(trimethylsilyloxy)-10-octadecenoate
CID 85854561
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
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
9-Octadecenoic acid, 18-(trimethylsiloxy)-, methyl ester
CID 5366421
2,3-Bis[(trimethylsilyl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate
CID 5366692

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
The IUPAC name of methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate (CID 101323125) is methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate is CCCCCC(O[Si](C)(C)C(C)(C)C)C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
The InChIKey is KKKRJPLCPSSPNS-QOCHGBHMSA-N. The full InChI is InChI=1S/C31H64O4Si2/c1-13-14-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-15-16-18-20-23-26-29(32)33-8/h19,22,27-28H,13-18,20-21,23-26H2,1-12H3/b22-19-.
What are the key properties of methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate has a molecular weight of 557.02 g/mol, XLogP of 10.20, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate is sourced from PubChem (CID 101323125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).