(7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one

C19H30O3Si — CID 58714750

IUPAC(7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OC1/C=C/C=C\CCCCOC(=O)C#CC1
InChIInChI=1S/C19H30O3Si/c1-19(2,3)23(4,5)22-17-13-10-8-6-7-9-11-16-21-18(20)15-12-14-17/h6,8,10,13,17H,7,9,11,14,16H2,1-5H3/b8-6-,13-10+
InChIKeyBBBXSTPACGUREF-WLPHGBIISA-N
MW334.53 g/mol
LogP4.61
Rot. Bonds2

About (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one

(7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one (PubChem CID 58714750) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one.

Molecular Properties

Compound Name(7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one
PubChem CID58714750
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OC1/C=C/C=C\CCCCOC(=O)C#CC1
InChIInChI=1S/C19H30O3Si/c1-19(2,3)23(4,5)22-17-13-10-8-6-7-9-11-16-21-18(20)15-12-14-17/h6,8,10,13,17H,7,9,11,14,16H2,1-5H3/b8-6-,13-10+
InChIKeyBBBXSTPACGUREF-WLPHGBIISA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one?
The IUPAC name of (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one (CID 58714750) is (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one.
What is the SMILES notation for (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one?
The canonical SMILES for (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one is CC(C)(C)[Si](C)(C)OC1/C=C/C=C\CCCCOC(=O)C#CC1.
What is the InChIKey of (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one?
The InChIKey is BBBXSTPACGUREF-WLPHGBIISA-N. The full InChI is InChI=1S/C19H30O3Si/c1-19(2,3)23(4,5)22-17-13-10-8-6-7-9-11-16-21-18(20)15-12-14-17/h6,8,10,13,17H,7,9,11,14,16H2,1-5H3/b8-6-,13-10+.
What are the key properties of (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one?
(7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one has a molecular weight of 334.53 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclotetradeca-7,9-dien-3-yn-2-one is sourced from PubChem (CID 58714750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).