[(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate

C20H21FO4 — CID 135161134

IUPAC[(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate
SMILESC=C/C(OC(=O)C(=C)C)=C(F)\C=C\C(=C)/C=C/C(=C)OC(=O)C(=C)C
InChIInChI=1S/C20H21FO4/c1-8-18(25-20(23)14(4)5)17(21)12-10-15(6)9-11-16(7)24-19(22)13(2)3/h8-12H,1-2,4,6-7H2,3,5H3/b11-9-,12-10+,18-17-
InChIKeyMSVZMHXKAJOCMC-PVVPRHBSSA-N
MW344.38 g/mol
LogP4.77
Rot. Bonds9

About [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate

[(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate (PubChem CID 135161134) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate
PubChem CID135161134
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name[(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate
SMILESC=C/C(OC(=O)C(=C)C)=C(F)\C=C\C(=C)/C=C/C(=C)OC(=O)C(=C)C
InChIInChI=1S/C20H21FO4/c1-8-18(25-20(23)14(4)5)17(21)12-10-15(6)9-11-16(7)24-19(22)13(2)3/h8-12H,1-2,4,6-7H2,3,5H3/b11-9-,12-10+,18-17-
InChIKeyMSVZMHXKAJOCMC-PVVPRHBSSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate (CID 135161134) is [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate is C=C/C(OC(=O)C(=C)C)=C(F)\C=C\C(=C)/C=C/C(=C)OC(=O)C(=C)C.
What is the InChIKey of [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate?
The InChIKey is MSVZMHXKAJOCMC-PVVPRHBSSA-N. The full InChI is InChI=1S/C20H21FO4/c1-8-18(25-20(23)14(4)5)17(21)12-10-15(6)9-11-16(7)24-19(22)13(2)3/h8-12H,1-2,4,6-7H2,3,5H3/b11-9-,12-10+,18-17-.
What are the key properties of [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate?
[(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate has a molecular weight of 344.38 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6E,8Z)-8-fluoro-5-methylidene-9-(2-methylprop-2-enoyloxy)undeca-1,3,6,8,10-pentaen-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 135161134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).