cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate

C27H53NO5Si2 — CID 139979645

IUPACcyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate
SMILESCC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C(=O)CCC(=O)OC1C=CCCCC1
InChIInChI=1S/C27H53NO5Si2/c1-26(2,3)34(7,8)31-21-19-28(20-22-32-35(9,10)27(4,5)6)24(29)17-18-25(30)33-23-15-13-11-12-14-16-23/h13,15,23H,11-12,14,16-22H2,1-10H3
InChIKeyZZBJLWXGCQFJIH-UHFFFAOYSA-N
MW527.90 g/mol
LogP6.68
Rot. Bonds12

About cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate

cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate (PubChem CID 139979645) has the molecular formula C27H53NO5Si2 and a molecular weight of 527.90 g/mol. Its IUPAC name is cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namecyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate
PubChem CID139979645
Molecular FormulaC27H53NO5Si2
Molecular Weight527.90 g/mol
Exact Mass527.35
IUPAC Namecyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate
SMILESCC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C(=O)CCC(=O)OC1C=CCCCC1
InChIInChI=1S/C27H53NO5Si2/c1-26(2,3)34(7,8)31-21-19-28(20-22-32-35(9,10)27(4,5)6)24(29)17-18-25(30)33-23-15-13-11-12-14-16-23/h13,15,23H,11-12,14,16-22H2,1-10H3
InChIKeyZZBJLWXGCQFJIH-UHFFFAOYSA-N
XLogP6.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.90
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
N,N-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloroacetamide
CID 15287415
tert-butyl-[(2Z)-cyclooct-2-en-1-yl]oxy-dimethylsilane
CID 12568500
cyclohex-2-en-1-yl propanoate
CID 10986464
tert-butyl-cyclodec-2-en-1-yloxy-dimethylsilane
CID 68820963
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
cyclohex-2-en-1-yl 3-prop-2-enoyloxypropanoate
CID 142728957
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
2-[tert-butyl(dimethyl)silyl]oxyethyl-pyrrolidin-3-ylcarbamic acid
CID 67183803

Frequently Asked Questions

What is the IUPAC name of cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate?
The IUPAC name of cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate (CID 139979645) is cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate.
What is the SMILES notation for cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate?
The canonical SMILES for cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate is CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C(=O)CCC(=O)OC1C=CCCCC1.
What is the InChIKey of cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate?
The InChIKey is ZZBJLWXGCQFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO5Si2/c1-26(2,3)34(7,8)31-21-19-28(20-22-32-35(9,10)27(4,5)6)24(29)17-18-25(30)33-23-15-13-11-12-14-16-23/h13,15,23H,11-12,14,16-22H2,1-10H3.
What are the key properties of cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate?
cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate has a molecular weight of 527.90 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 139979645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).