(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one

C19H24O2Si — CID 14139850

IUPAC(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one
SMILESCC(C)(C)[Si](C)(C)OC12C#C/C=C\C#CCC(=CCC1)C2=O
InChIInChI=1S/C19H24O2Si/c1-18(2,3)22(4,5)21-19-14-10-8-6-7-9-12-16(17(19)20)13-11-15-19/h6,8,13H,11-12,15H2,1-5H3/b8-6-
InChIKeyVNQJIBDWVUVYPF-VURMDHGXSA-N
MW312.49 g/mol
LogP4.00
Rot. Bonds2

About (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one

(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one (PubChem CID 14139850) has the molecular formula C19H24O2Si and a molecular weight of 312.49 g/mol. Its IUPAC name is (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one.

Molecular Properties

Compound Name(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one
PubChem CID14139850
Molecular FormulaC19H24O2Si
Molecular Weight312.49 g/mol
Exact Mass312.15
IUPAC Name(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one
SMILESCC(C)(C)[Si](C)(C)OC12C#C/C=C\C#CCC(=CCC1)C2=O
InChIInChI=1S/C19H24O2Si/c1-18(2,3)22(4,5)21-19-14-10-8-6-7-9-12-16(17(19)20)13-11-15-19/h6,8,13H,11-12,15H2,1-5H3/b8-6-
InChIKeyVNQJIBDWVUVYPF-VURMDHGXSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
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 (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one?
The IUPAC name of (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one (CID 14139850) is (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one.
What is the SMILES notation for (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one?
The canonical SMILES for (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one is CC(C)(C)[Si](C)(C)OC12C#C/C=C\C#CCC(=CCC1)C2=O.
What is the InChIKey of (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one?
The InChIKey is VNQJIBDWVUVYPF-VURMDHGXSA-N. The full InChI is InChI=1S/C19H24O2Si/c1-18(2,3)22(4,5)21-19-14-10-8-6-7-9-12-16(17(19)20)13-11-15-19/h6,8,13H,11-12,15H2,1-5H3/b8-6-.
What are the key properties of (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one?
(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one has a molecular weight of 312.49 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one is sourced from PubChem (CID 14139850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).