ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate

C17H28O2S — CID 54109147

IUPACethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC1SC1(C)C
InChIInChI=1S/C17H28O2S/c1-6-19-16(18)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3
InChIKeyNFVPPLVXLNLZNI-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.90
Rot. Bonds8

About ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate

ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate (PubChem CID 54109147) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Nameethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate
PubChem CID54109147
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Nameethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC1SC1(C)C
InChIInChI=1S/C17H28O2S/c1-6-19-16(18)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3
InChIKeyNFVPPLVXLNLZNI-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (2Z,6E)-10,10-dimethoxy-3,7-dimethyldeca-2,6-dienoate
CID 14103326
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate?
The IUPAC name of ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate (CID 54109147) is ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate is CCOC(=O)C=C(C)CCC=C(C)CCC1SC1(C)C.
What is the InChIKey of ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate?
The InChIKey is NFVPPLVXLNLZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-6-19-16(18)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3.
What are the key properties of ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate?
ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate has a molecular weight of 296.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 54109147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).