2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate

C13H25ClO2Si — CID 139621792

IUPAC2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC[Si](C)(C)Cl
InChIInChI=1S/C13H25ClO2Si/c1-5-6-7-8-9-12(2)13(15)16-10-11-17(3,4)14/h2,5-11H2,1,3-4H3
InChIKeyPNDSXPKDJBDWGP-UHFFFAOYSA-N
MW276.88 g/mol
LogP4.50
Rot. Bonds9

About 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate

2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate (PubChem CID 139621792) has the molecular formula C13H25ClO2Si and a molecular weight of 276.88 g/mol. Its IUPAC name is 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate.

Molecular Properties

Compound Name2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate
PubChem CID139621792
Molecular FormulaC13H25ClO2Si
Molecular Weight276.88 g/mol
Exact Mass276.13
IUPAC Name2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC[Si](C)(C)Cl
InChIInChI=1S/C13H25ClO2Si/c1-5-6-7-8-9-12(2)13(15)16-10-11-17(3,4)14/h2,5-11H2,1,3-4H3
InChIKeyPNDSXPKDJBDWGP-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.88
LogP ≤ 54.50
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate?
The IUPAC name of 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate (CID 139621792) is 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate.
What is the SMILES notation for 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate?
The canonical SMILES for 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCC[Si](C)(C)Cl.
What is the InChIKey of 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate?
The InChIKey is PNDSXPKDJBDWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO2Si/c1-5-6-7-8-9-12(2)13(15)16-10-11-17(3,4)14/h2,5-11H2,1,3-4H3.
What are the key properties of 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate?
2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate has a molecular weight of 276.88 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(dimethyl)silyl]ethyl 2-methylideneoctanoate is sourced from PubChem (CID 139621792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).