(E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid

C22H44O3Si — CID 171380588

IUPAC(E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid
SMILESCCCCCC/C=C/CCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21(23)24)25-26(5,6)22(2,3)4/h12-13,20H,7-11,14-19H2,1-6H3,(H,23,24)/b13-12+
InChIKeyJJWCRRMHUHCYDV-OUKQBFOZSA-N
MW384.68 g/mol
LogP7.33
Rot. Bonds15

About (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid

(E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid (PubChem CID 171380588) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid.

Molecular Properties

Compound Name(E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid
PubChem CID171380588
Molecular FormulaC22H44O3Si
Molecular Weight384.68 g/mol
Exact Mass384.31
IUPAC Name(E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid
SMILESCCCCCC/C=C/CCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21(23)24)25-26(5,6)22(2,3)4/h12-13,20H,7-11,14-19H2,1-6H3,(H,23,24)/b13-12+
InChIKeyJJWCRRMHUHCYDV-OUKQBFOZSA-N
XLogP7.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.68
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

8Z-decen-4,6-diynoic acid
CID 44256501
3-[(Z)-dodec-5-enoyl]oxydecanoic acid
CID 140421437
(13s,9e,11e)-13-t-Butyldimethylsilyloxy-9,11-tetradecadienoic acid
CID 129706221
3-Hydroxy-9,11-octadecadienoic acid
CID 85139528
(Z)-3-Hydroxy-9-octadecenoic Acid
CID 88331301
3-Hydroxy-trans-11-octadecenoic acid
CID 101967403
Tms-oleic acid
CID 129726792
3-Hydroxyicos-11-enoic acid
CID 170920735
Fahfa(10:0/3-O-14:1(7Z))
CID 171120162
Fahfa(10:0/3-O-16:1(9Z)
CID 171120163
Fahfa(12:1(5Z)/3-O-12:0)
CID 171120167
Fahfa(12:1(5Z)/3-O-8:0)
CID 171120168

Frequently Asked Questions

What is the IUPAC name of (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid?
The IUPAC name of (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid (CID 171380588) is (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid.
What is the SMILES notation for (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid?
The canonical SMILES for (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid is CCCCCC/C=C/CCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid?
The InChIKey is JJWCRRMHUHCYDV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H44O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21(23)24)25-26(5,6)22(2,3)4/h12-13,20H,7-11,14-19H2,1-6H3,(H,23,24)/b13-12+.
What are the key properties of (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid?
(E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid has a molecular weight of 384.68 g/mol, XLogP of 7.33, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoic acid is sourced from PubChem (CID 171380588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).