4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate

C14H21FO4 — CID 118218381

IUPAC4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate
SMILESCCCCOC(=O)C1(CF)CC=C(C(=O)OC)CC1
InChIInChI=1S/C14H21FO4/c1-3-4-9-19-13(17)14(10-15)7-5-11(6-8-14)12(16)18-2/h5H,3-4,6-10H2,1-2H3
InChIKeyJCSLOEZEICFGHX-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.57
Rot. Bonds6

About 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate

4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate (PubChem CID 118218381) has the molecular formula C14H21FO4 and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate
PubChem CID118218381
Molecular FormulaC14H21FO4
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Name4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate
SMILESCCCCOC(=O)C1(CF)CC=C(C(=O)OC)CC1
InChIInChI=1S/C14H21FO4/c1-3-4-9-19-13(17)14(10-15)7-5-11(6-8-14)12(16)18-2/h5H,3-4,6-10H2,1-2H3
InChIKeyJCSLOEZEICFGHX-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate?
The IUPAC name of 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate (CID 118218381) is 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate?
The canonical SMILES for 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate is CCCCOC(=O)C1(CF)CC=C(C(=O)OC)CC1.
What is the InChIKey of 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate?
The InChIKey is JCSLOEZEICFGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO4/c1-3-4-9-19-13(17)14(10-15)7-5-11(6-8-14)12(16)18-2/h5H,3-4,6-10H2,1-2H3.
What are the key properties of 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate?
4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate has a molecular weight of 272.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 118218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).