ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate

C19H28O2S — CID 46919634

IUPACethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate
SMILESCCCCSCC#CC1=C(/C=C/C(=O)OCC)CCCCC1
InChIInChI=1S/C19H28O2S/c1-3-5-15-22-16-9-12-17-10-7-6-8-11-18(17)13-14-19(20)21-4-2/h13-14H,3-8,10-11,15-16H2,1-2H3/b14-13+
InChIKeyXUEXDMKVEYGIEN-BUHFOSPRSA-N
MW320.50 g/mol
LogP4.90
Rot. Bonds7

About ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate

ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate (PubChem CID 46919634) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate
PubChem CID46919634
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Nameethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate
SMILESCCCCSCC#CC1=C(/C=C/C(=O)OCC)CCCCC1
InChIInChI=1S/C19H28O2S/c1-3-5-15-22-16-9-12-17-10-7-6-8-11-18(17)13-14-19(20)21-4-2/h13-14H,3-8,10-11,15-16H2,1-2H3/b14-13+
InChIKeyXUEXDMKVEYGIEN-BUHFOSPRSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10944902
ethyl 3-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)prop-2-enoate
CID 76832044
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ethyl (E)-4-propylsulfanylbut-2-enoate
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CID 13449438

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate (CID 46919634) is ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate is CCCCSCC#CC1=C(/C=C/C(=O)OCC)CCCCC1.
What is the InChIKey of ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate?
The InChIKey is XUEXDMKVEYGIEN-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H28O2S/c1-3-5-15-22-16-9-12-17-10-7-6-8-11-18(17)13-14-19(20)21-4-2/h13-14H,3-8,10-11,15-16H2,1-2H3/b14-13+.
What are the key properties of ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate?
ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate has a molecular weight of 320.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(3-butylsulfanylprop-1-ynyl)cyclohepten-1-yl]prop-2-enoate is sourced from PubChem (CID 46919634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).