ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate

C22H40O3Si — CID 10249234

IUPACethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
SMILESCCCCCC(/C=C/C1=C(C(=O)OCC)CCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-8-10-11-14-19(25-26(6,7)22(3,4)5)17-16-18-13-12-15-20(18)21(23)24-9-2/h16-17,19H,8-15H2,1-7H3/b17-16+
InChIKeyAOZDBJQYBXKUMM-WUKNDPDISA-N
MW380.65 g/mol
LogP6.56
Rot. Bonds10

About ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate

ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate (PubChem CID 10249234) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
PubChem CID10249234
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nameethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
SMILESCCCCCC(/C=C/C1=C(C(=O)OCC)CCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-8-10-11-14-19(25-26(6,7)22(3,4)5)17-16-18-13-12-15-20(18)21(23)24-9-2/h16-17,19H,8-15H2,1-7H3/b17-16+
InChIKeyAOZDBJQYBXKUMM-WUKNDPDISA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
CID 70698064
7,11-Dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 76416383
8-Methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 77916070
(13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 162847981
4-hexadec-7-enyl-2-methyl-2H-furan-5-one
CID 163003762
(4E,6E,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 163186578
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
(4E,6E,8R*,10E,13R*)-8-methoxy-7,11-dimethyl-4-(prop-1-en-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 70698057
Prosta-8(12),13-dien-1-oic acid, 9-oxo-15-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (13E,15S)-
CID 21159433
10,12-Octadecadienoic acid, 9-hydroxy, TMS, methyl ester
CID 91749548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate (CID 10249234) is ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate is CCCCCC(/C=C/C1=C(C(=O)OCC)CCC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate?
The InChIKey is AOZDBJQYBXKUMM-WUKNDPDISA-N. The full InChI is InChI=1S/C22H40O3Si/c1-8-10-11-14-19(25-26(6,7)22(3,4)5)17-16-18-13-12-15-20(18)21(23)24-9-2/h16-17,19H,8-15H2,1-7H3/b17-16+.
What are the key properties of ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate?
ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate has a molecular weight of 380.65 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 10249234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).