ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate

C18H32O3Si — CID 10936244

IUPACethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC=CCCC1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-8-20-16(19)14-15-12-10-9-11-13-18(15,5)21-22(6,7)17(2,3)4/h9-10,14H,8,11-13H2,1-7H3/b15-14+
InChIKeyOAXGWTAZAWXHMF-CCEZHUSRSA-N
MW324.54 g/mol
LogP5.00
Rot. Bonds4

About ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate

ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate (PubChem CID 10936244) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate
PubChem CID10936244
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC=CCCC1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-8-20-16(19)14-15-12-10-9-11-13-18(15,5)21-22(6,7)17(2,3)4/h9-10,14H,8,11-13H2,1-7H3/b15-14+
InChIKeyOAXGWTAZAWXHMF-CCEZHUSRSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate
CID 12000507
ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 12000508
methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate
CID 100991017
ethyl (2Z)-2-[(2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-prop-1-en-2-ylcyclopentylidene]acetate
CID 101012135
ethyl (2Z,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate
CID 101211589
butyl (2E,4E)-8-ethyl-5-methyl-7-tri(propan-2-yl)silyloxydeca-2,4-dienoate
CID 102343988
Ethyl (2e,5s)-7-{[t-butyl(dimethyl)silyloxy]-methyl}-5-methylocta-2,7-dienoate
CID 129756222
methyl (E)-3-methyl-4-[(Z)-2-triethylsilyloxyethenyl]hept-2-enoate
CID 134941361
ethyl (2Z)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 135037463
tert-butyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 135072980

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate (CID 10936244) is ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate is CCOC(=O)/C=C1\CC=CCCC1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate?
The InChIKey is OAXGWTAZAWXHMF-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-8-20-16(19)14-15-12-10-9-11-13-18(15,5)21-22(6,7)17(2,3)4/h9-10,14H,8,11-13H2,1-7H3/b15-14+.
What are the key properties of ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate?
ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate has a molecular weight of 324.54 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methylcyclohept-3-en-1-ylidene]acetate is sourced from PubChem (CID 10936244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).