ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate

C23H29FO2 — CID 13489918

IUPACethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
SMILESCCOC(=O)c1ccc(/C(F)=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C23H29FO2/c1-6-26-22(25)19-12-10-18(11-13-19)21(24)17(3)9-14-20-16(2)8-7-15-23(20,4)5/h9-14H,6-8,15H2,1-5H3/b14-9+,21-17-
InChIKeyRRQVIKFHAPNHIX-XHQYNNMPSA-N
MW356.48 g/mol
LogP6.65
Rot. Bonds5

About ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate

ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate (PubChem CID 13489918) has the molecular formula C23H29FO2 and a molecular weight of 356.48 g/mol. Its IUPAC name is ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
PubChem CID13489918
Molecular FormulaC23H29FO2
Molecular Weight356.48 g/mol
Exact Mass356.22
IUPAC Nameethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
SMILESCCOC(=O)c1ccc(/C(F)=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C23H29FO2/c1-6-26-22(25)19-12-10-18(11-13-19)21(24)17(3)9-14-20-16(2)8-7-15-23(20,4)5/h9-14H,6-8,15H2,1-5H3/b14-9+,21-17-
InChIKeyRRQVIKFHAPNHIX-XHQYNNMPSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 56.65
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 ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
The IUPAC name of ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate (CID 13489918) is ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate.
What is the SMILES notation for ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
The canonical SMILES for ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate is CCOC(=O)c1ccc(/C(F)=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
The InChIKey is RRQVIKFHAPNHIX-XHQYNNMPSA-N. The full InChI is InChI=1S/C23H29FO2/c1-6-26-22(25)19-12-10-18(11-13-19)21(24)17(3)9-14-20-16(2)8-7-15-23(20,4)5/h9-14H,6-8,15H2,1-5H3/b14-9+,21-17-.
What are the key properties of ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate has a molecular weight of 356.48 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate is sourced from PubChem (CID 13489918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).