dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate

C17H22FNO4 — CID 143594790

IUPACdimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate
SMILESC=C/C=C(C(\F)=C/C)/C(C#N)(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C17H22FNO4/c1-5-7-13(14(18)6-2)17(12-19,10-8-15(20)22-3)11-9-16(21)23-4/h5-7H,1,8-11H2,2-4H3/b13-7+,14-6+
InChIKeyCWKMMEKCLWFLHO-CAZMDNNUSA-N
MW323.36 g/mol
LogP3.39
Rot. Bonds9

About dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate

dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate (PubChem CID 143594790) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate.

Molecular Properties

Compound Namedimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate
PubChem CID143594790
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Namedimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate
SMILESC=C/C=C(C(\F)=C/C)/C(C#N)(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C17H22FNO4/c1-5-7-13(14(18)6-2)17(12-19,10-8-15(20)22-3)11-9-16(21)23-4/h5-7H,1,8-11H2,2-4H3/b13-7+,14-6+
InChIKeyCWKMMEKCLWFLHO-CAZMDNNUSA-N
XLogP3.39
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate with MolForge

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Related Compounds

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hex-5-enenitrile;methyl hex-5-enoate
CID 88843727
methyl hepta-4,6-dienoate
CID 53405107
methyl 4-oxoocta-5,7-dienoate
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methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate?
The IUPAC name of dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate (CID 143594790) is dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate.
What is the SMILES notation for dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate?
The canonical SMILES for dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate is C=C/C=C(C(\F)=C/C)/C(C#N)(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate?
The InChIKey is CWKMMEKCLWFLHO-CAZMDNNUSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-5-7-13(14(18)6-2)17(12-19,10-8-15(20)22-3)11-9-16(21)23-4/h5-7H,1,8-11H2,2-4H3/b13-7+,14-6+.
What are the key properties of dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate?
dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate has a molecular weight of 323.36 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-cyano-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]heptanedioate is sourced from PubChem (CID 143594790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).