[(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate

C20H21FO4 — CID 144647898

IUPAC[(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C\C(=C)OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C20H21FO4/c1-12(2)19(22)24-15(6)10-9-14(5)17(8)18(21)11-16(7)25-20(23)13(3)4/h9-11H,1,3,5-8H2,2,4H3/b10-9-,18-11+
InChIKeyNPCWXEVVFAQETM-LYKHPFJMSA-N
MW344.38 g/mol
LogP4.77
Rot. Bonds9

About [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate

[(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate (PubChem CID 144647898) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate
PubChem CID144647898
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name[(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C\C(=C)OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C20H21FO4/c1-12(2)19(22)24-15(6)10-9-14(5)17(8)18(21)11-16(7)25-20(23)13(3)4/h9-11H,1,3,5-8H2,2,4H3/b10-9-,18-11+
InChIKeyNPCWXEVVFAQETM-LYKHPFJMSA-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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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
(3E,7Z,11E,15Z)-17-[difluoro-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]oxymethyl]-4,12-difluoro-2-methyl-5,6,9,10,13,14-hexamethylideneoctadeca-1,3,7,11,15,17-hexaene
CID 145464255
(3Z,7E)-7-fluoro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
CID 145234991
2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 123558143
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
2-methylprop-2-enoyl 2-methylidenehexa-3,5-dienoate
CID 174764747
(5Z)-2-fluoro-10-methyl-3,4,7,8-tetramethylideneundeca-1,5,9-triene
CID 143773264
[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate
CID 129203504
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947

Frequently Asked Questions

What is the IUPAC name of [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate (CID 144647898) is [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate is C=C(/C=C\C(=C)C(=C)/C(F)=C\C(=C)OC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate?
The InChIKey is NPCWXEVVFAQETM-LYKHPFJMSA-N. The full InChI is InChI=1S/C20H21FO4/c1-12(2)19(22)24-15(6)10-9-14(5)17(8)18(21)11-16(7)25-20(23)13(3)4/h9-11H,1,3,5-8H2,2,4H3/b10-9-,18-11+.
What are the key properties of [(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate?
[(3Z,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-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,7E)-7-fluoro-5,6-dimethylidene-9-(2-methylprop-2-enoyloxy)deca-1,3,7,9-tetraen-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 144647898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).