[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate

C18H25FO2 — CID 89277441

IUPAC[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
SMILESC=C(/C=C\[C@H](CC)OC(=O)C1C=C(F)C(C)=CC1)CCC
InChIInChI=1S/C18H25FO2/c1-5-7-13(3)8-11-16(6-2)21-18(20)15-10-9-14(4)17(19)12-15/h8-9,11-12,15-16H,3,5-7,10H2,1-2,4H3/b11-8-/t15?,16-/m0/s1
InChIKeyBEURHLBMNOJIHK-STQCWQIDSA-N
MW292.39 g/mol
LogP5.04
Rot. Bonds7

About [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate

[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 89277441) has the molecular formula C18H25FO2 and a molecular weight of 292.39 g/mol. Its IUPAC name is [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID89277441
Molecular FormulaC18H25FO2
Molecular Weight292.39 g/mol
Exact Mass292.18
IUPAC Name[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
SMILESC=C(/C=C\[C@H](CC)OC(=O)C1C=C(F)C(C)=CC1)CCC
InChIInChI=1S/C18H25FO2/c1-5-7-13(3)8-11-16(6-2)21-18(20)15-10-9-14(4)17(19)12-15/h8-9,11-12,15-16H,3,5-7,10H2,1-2,4H3/b11-8-/t15?,16-/m0/s1
InChIKeyBEURHLBMNOJIHK-STQCWQIDSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate (CID 89277441) is [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate is C=C(/C=C\[C@H](CC)OC(=O)C1C=C(F)C(C)=CC1)CCC.
What is the InChIKey of [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BEURHLBMNOJIHK-STQCWQIDSA-N. The full InChI is InChI=1S/C18H25FO2/c1-5-7-13(3)8-11-16(6-2)21-18(20)15-10-9-14(4)17(19)12-15/h8-9,11-12,15-16H,3,5-7,10H2,1-2,4H3/b11-8-/t15?,16-/m0/s1.
What are the key properties of [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 292.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 89277441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).