fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate

C16H19FO3 — CID 166126848

IUPACfluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate
SMILESC=C1C(C(=O)OF)=C(/C=C/C)O[C@@]1(C)/C=C/C=C/CC
InChIInChI=1S/C16H19FO3/c1-5-7-8-9-11-16(4)12(3)14(15(18)20-17)13(19-16)10-6-2/h6-11H,3,5H2,1-2,4H3/b8-7+,10-6+,11-9+/t16-/m0/s1
InChIKeyMGHKZOSOVJIAOJ-GZDDBBODSA-N
MW278.32 g/mol
LogP4.11
Rot. Bonds5

About fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate

fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate (PubChem CID 166126848) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate.

Molecular Properties

Compound Namefluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate
PubChem CID166126848
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Namefluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate
SMILESC=C1C(C(=O)OF)=C(/C=C/C)O[C@@]1(C)/C=C/C=C/CC
InChIInChI=1S/C16H19FO3/c1-5-7-8-9-11-16(4)12(3)14(15(18)20-17)13(19-16)10-6-2/h6-11H,3,5H2,1-2,4H3/b8-7+,10-6+,11-9+/t16-/m0/s1
InChIKeyMGHKZOSOVJIAOJ-GZDDBBODSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Plakolide A
CID 641587
10-Hydroxymucidone
CID 134155696
(5R)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methyl-3-methylideneoxolan-2-one
CID 11437352
Aspertetronin A, (S)-(+)-
CID 162623539
Graminin A
CID 122706826
Methyl 5-ethyl-2,5-dimethyl-4-methylidenefuran-3-carboxylate
CID 135049676
Gregatin A
CID 162623562
2,2,3,6-tetramethyl-3H-furo[3,2-c]pyran-4-one
CID 15855951
Methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate
CID 71506733
5-[(1E,3E)-dodeca-1,3-dienyl]-5-methyl-3-methylideneoxolan-2-one
CID 11608815
ethyl 2-ethenyl-2,5-dimethyl-3H-furan-4-carboxylate
CID 14113983
ethyl 2-ethenyl-5-[(E)-pent-1-enyl]-2,3-dihydrofuran-4-carboxylate
CID 20191513

Frequently Asked Questions

What is the IUPAC name of fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate?
The IUPAC name of fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate (CID 166126848) is fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate.
What is the SMILES notation for fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate?
The canonical SMILES for fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate is C=C1C(C(=O)OF)=C(/C=C/C)O[C@@]1(C)/C=C/C=C/CC.
What is the InChIKey of fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate?
The InChIKey is MGHKZOSOVJIAOJ-GZDDBBODSA-N. The full InChI is InChI=1S/C16H19FO3/c1-5-7-8-9-11-16(4)12(3)14(15(18)20-17)13(19-16)10-6-2/h6-11H,3,5H2,1-2,4H3/b8-7+,10-6+,11-9+/t16-/m0/s1.
What are the key properties of fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate?
fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 166126848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).