ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate

C20H34O2Si — CID 102186023

IUPACethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate
SMILESCCCCCCC1=C/C(=C/C(=O)OCC)CCC([Si](C)(C)C)=C1
InChIInChI=1S/C20H34O2Si/c1-6-8-9-10-11-17-14-18(16-20(21)22-7-2)12-13-19(15-17)23(3,4)5/h14-16H,6-13H2,1-5H3/b18-16+
InChIKeyVPCGUJUJVKSWJO-FBMGVBCBSA-N
MW334.58 g/mol
LogP5.97
Rot. Bonds8

About ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate

ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate (PubChem CID 102186023) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate
PubChem CID102186023
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Nameethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate
SMILESCCCCCCC1=C/C(=C/C(=O)OCC)CCC([Si](C)(C)C)=C1
InChIInChI=1S/C20H34O2Si/c1-6-8-9-10-11-17-14-18(16-20(21)22-7-2)12-13-19(15-17)23(3,4)5/h14-16H,6-13H2,1-5H3/b18-16+
InChIKeyVPCGUJUJVKSWJO-FBMGVBCBSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.97
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'}

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Related Compounds

ethyl (2E)-2-[3,5-bis(trimethylsilyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 11186348
ethyl (Z)-3-methylheptadec-2-enoate
CID 11197683
methyl (Z)-2-(trimethylsilylmethyl)undec-2-enoate
CID 11323594
[(2Z,5E)-3-(4-triethylsilylbuta-1,3-diynyl)trideca-2,5-dienyl] acetate
CID 16720381
tert-butyl (E)-3-[2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cyclohexen-1-yl]prop-2-enoate
CID 17756464
ethyl (2E)-2-(3-prop-1-en-2-yl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate
CID 42636867
ethyl (2E)-4-trimethylsilyltetradeca-2,4,5-trienoate
CID 101759697
ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
CID 102186021
ethyl (2E,4E,6E,8E,10E)-3-methyl-13-tri(propan-2-yl)silyloxytrideca-2,4,6,8,10-pentaenoate
CID 134903462
ethyl (2E)-2-[3-(methoxymethyl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
CID 135002117
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate
CID 135012258
ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2,6,11-trimethyldodeca-2,6,10-trienoate
CID 135024074

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate (CID 102186023) is ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate is CCCCCCC1=C/C(=C/C(=O)OCC)CCC([Si](C)(C)C)=C1.
What is the InChIKey of ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate?
The InChIKey is VPCGUJUJVKSWJO-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-6-8-9-10-11-17-14-18(16-20(21)22-7-2)12-13-19(15-17)23(3,4)5/h14-16H,6-13H2,1-5H3/b18-16+.
What are the key properties of ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate?
ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate has a molecular weight of 334.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-hexyl-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene)acetate is sourced from PubChem (CID 102186023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).