ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate

C17H29FO2 — CID 92533833

IUPACethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
SMILESCCOC(=O)/C=C(\C)[C@@H](F)CC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C17H29FO2/c1-6-20-17(19)12-15(5)16(18)11-10-14(4)9-7-8-13(2)3/h8,12,14,16H,6-7,9-11H2,1-5H3/b15-12+/t14-,16-/m0/s1
InChIKeyOTKIGOQOBINIIB-NEWSFODOSA-N
MW284.42 g/mol
LogP5.00
Rot. Bonds9

About ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate

ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate (PubChem CID 92533833) has the molecular formula C17H29FO2 and a molecular weight of 284.42 g/mol. Its IUPAC name is ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
PubChem CID92533833
Molecular FormulaC17H29FO2
Molecular Weight284.42 g/mol
Exact Mass284.22
IUPAC Nameethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
SMILESCCOC(=O)/C=C(\C)[C@@H](F)CC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C17H29FO2/c1-6-20-17(19)12-15(5)16(18)11-10-14(4)9-7-8-13(2)3/h8,12,14,16H,6-7,9-11H2,1-5H3/b15-12+/t14-,16-/m0/s1
InChIKeyOTKIGOQOBINIIB-NEWSFODOSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate with MolForge

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Related Compounds

ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
CID 14526716
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
CID 125470360
ethyl (2E,4E)-3,4,8,12-tetramethyltrideca-2,4-dienoate
CID 21437612
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
ethyl N-(4,8-dimethylnon-7-enyl)carbamate
CID 89346957
ethyl 3,4,7,10-tetramethylundeca-2,4-dienoate
CID 54403356
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate?
The IUPAC name of ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate (CID 92533833) is ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate.
What is the SMILES notation for ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate?
The canonical SMILES for ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate is CCOC(=O)/C=C(\C)[C@@H](F)CC[C@@H](C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate?
The InChIKey is OTKIGOQOBINIIB-NEWSFODOSA-N. The full InChI is InChI=1S/C17H29FO2/c1-6-20-17(19)12-15(5)16(18)11-10-14(4)9-7-8-13(2)3/h8,12,14,16H,6-7,9-11H2,1-5H3/b15-12+/t14-,16-/m0/s1.
What are the key properties of ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate?
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate has a molecular weight of 284.42 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate is sourced from PubChem (CID 92533833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).