ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate

C12H21Cl3O2Si — CID 102380352

IUPACethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate
SMILESC/C=C(/C(=O)OCC)C(CCCC)C[Si](Cl)(Cl)Cl
InChIInChI=1S/C12H21Cl3O2Si/c1-4-7-8-10(9-18(13,14)15)11(5-2)12(16)17-6-3/h5,10H,4,6-9H2,1-3H3/b11-5+
InChIKeyGYZOKGOBTXLLED-VZUCSPMQSA-N
MW331.74 g/mol
LogP4.96
Rot. Bonds8

About ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate

ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate (PubChem CID 102380352) has the molecular formula C12H21Cl3O2Si and a molecular weight of 331.74 g/mol. Its IUPAC name is ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate.

Molecular Properties

Compound Nameethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate
PubChem CID102380352
Molecular FormulaC12H21Cl3O2Si
Molecular Weight331.74 g/mol
Exact Mass330.04
IUPAC Nameethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate
SMILESC/C=C(/C(=O)OCC)C(CCCC)C[Si](Cl)(Cl)Cl
InChIInChI=1S/C12H21Cl3O2Si/c1-4-7-8-10(9-18(13,14)15)11(5-2)12(16)17-6-3/h5,10H,4,6-9H2,1-3H3/b11-5+
InChIKeyGYZOKGOBTXLLED-VZUCSPMQSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl 2-ethylidene-3-methylheptanoate
CID 86741679
ethyl 2-(trimethylsilylmethyl)hexanoate
CID 10014095
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-(2-bromoethyl)hexanoate
CID 19911410
ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
ethyl 2-pentan-2-yloct-2-enoate
CID 54443935
ethyl 2-trimethoxysilylhexanoate
CID 141147358
ethyl 2-methylhexanoate
CID 12714009
ethyl 2-ethyldocosanoate
CID 175304380

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate?
The IUPAC name of ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate (CID 102380352) is ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate.
What is the SMILES notation for ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate?
The canonical SMILES for ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate is C/C=C(/C(=O)OCC)C(CCCC)C[Si](Cl)(Cl)Cl.
What is the InChIKey of ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate?
The InChIKey is GYZOKGOBTXLLED-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H21Cl3O2Si/c1-4-7-8-10(9-18(13,14)15)11(5-2)12(16)17-6-3/h5,10H,4,6-9H2,1-3H3/b11-5+.
What are the key properties of ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate?
ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate has a molecular weight of 331.74 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate is sourced from PubChem (CID 102380352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).