5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid

C17H28O3Si — CID 102206679

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid
SMILESC=C=CC(C)(C)C(CC#CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O3Si/c1-9-13-17(5,6)14(11-10-12-15(18)19)20-21(7,8)16(2,3)4/h13-14H,1,11H2,2-8H3,(H,18,19)
InChIKeyGUKWTMMKVRFCDY-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.22
Rot. Bonds5

About 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid

5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid (PubChem CID 102206679) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid
PubChem CID102206679
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid
SMILESC=C=CC(C)(C)C(CC#CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O3Si/c1-9-13-17(5,6)14(11-10-12-15(18)19)20-21(7,8)16(2,3)4/h13-14H,1,11H2,2-8H3,(H,18,19)
InChIKeyGUKWTMMKVRFCDY-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid (CID 102206679) is 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid is C=C=CC(C)(C)C(CC#CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid?
The InChIKey is GUKWTMMKVRFCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-9-13-17(5,6)14(11-10-12-15(18)19)20-21(7,8)16(2,3)4/h13-14H,1,11H2,2-8H3,(H,18,19).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid?
5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid has a molecular weight of 308.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnona-7,8-dien-2-ynoic acid is sourced from PubChem (CID 102206679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).