3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid

C14H28O3Si — CID 123601416

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid
SMILESC=CCCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C14H28O3Si/c1-8-9-10-12(11(2)13(15)16)17-18(6,7)14(3,4)5/h8,11-12H,1,9-10H2,2-7H3,(H,15,16)
InChIKeyIDFXXHXFLKDOAX-UHFFFAOYSA-N
MW272.46 g/mol
LogP4.06
Rot. Bonds7

About 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid

3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid (PubChem CID 123601416) has the molecular formula C14H28O3Si and a molecular weight of 272.46 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid
PubChem CID123601416
Molecular FormulaC14H28O3Si
Molecular Weight272.46 g/mol
Exact Mass272.18
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid
SMILESC=CCCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C14H28O3Si/c1-8-9-10-12(11(2)13(15)16)17-18(6,7)14(3,4)5/h8,11-12H,1,9-10H2,2-7H3,(H,15,16)
InChIKeyIDFXXHXFLKDOAX-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid (CID 123601416) is 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid is C=CCCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid?
The InChIKey is IDFXXHXFLKDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3Si/c1-8-9-10-12(11(2)13(15)16)17-18(6,7)14(3,4)5/h8,11-12H,1,9-10H2,2-7H3,(H,15,16).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid has a molecular weight of 272.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid is sourced from PubChem (CID 123601416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).