methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate

C17H27FO4 — CID 129033357

IUPACmethyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C/COC(C)(C)CC/C(F)=C/C(=O)C(C)(C)C
InChIInChI=1S/C17H27FO4/c1-16(2,3)14(19)12-13(18)9-10-17(4,5)22-11-7-8-15(20)21-6/h7-8,12H,9-11H2,1-6H3/b8-7+,13-12-
InChIKeyBKBMXIIYAAEWDY-HOEAWKEXSA-N
MW314.40 g/mol
LogP3.76
Rot. Bonds8

About methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate

methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate (PubChem CID 129033357) has the molecular formula C17H27FO4 and a molecular weight of 314.40 g/mol. Its IUPAC name is methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate
PubChem CID129033357
Molecular FormulaC17H27FO4
Molecular Weight314.40 g/mol
Exact Mass314.19
IUPAC Namemethyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C/COC(C)(C)CC/C(F)=C/C(=O)C(C)(C)C
InChIInChI=1S/C17H27FO4/c1-16(2,3)14(19)12-13(18)9-10-17(4,5)22-11-7-8-15(20)21-6/h7-8,12H,9-11H2,1-6H3/b8-7+,13-12-
InChIKeyBKBMXIIYAAEWDY-HOEAWKEXSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate?
The IUPAC name of methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate (CID 129033357) is methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate is COC(=O)/C=C/COC(C)(C)CC/C(F)=C/C(=O)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate?
The InChIKey is BKBMXIIYAAEWDY-HOEAWKEXSA-N. The full InChI is InChI=1S/C17H27FO4/c1-16(2,3)14(19)12-13(18)9-10-17(4,5)22-11-7-8-15(20)21-6/h7-8,12H,9-11H2,1-6H3/b8-7+,13-12-.
What are the key properties of methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate?
methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate has a molecular weight of 314.40 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate is sourced from PubChem (CID 129033357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).