fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate

C16H25FO2 — CID 145154298

IUPACfluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
SMILESCC1=C(CC/C(C)=C/CC(=O)OF)C(C)(C)CCC1
InChIInChI=1S/C16H25FO2/c1-12(8-10-15(18)19-17)7-9-14-13(2)6-5-11-16(14,3)4/h8H,5-7,9-11H2,1-4H3/b12-8+
InChIKeyUJSJCIFNKQPIMV-XYOKQWHBSA-N
MW268.37 g/mol
LogP5.06
Rot. Bonds5

About fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate

fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate (PubChem CID 145154298) has the molecular formula C16H25FO2 and a molecular weight of 268.37 g/mol. Its IUPAC name is fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate.

Molecular Properties

Compound Namefluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
PubChem CID145154298
Molecular FormulaC16H25FO2
Molecular Weight268.37 g/mol
Exact Mass268.18
IUPAC Namefluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
SMILESCC1=C(CC/C(C)=C/CC(=O)OF)C(C)(C)CCC1
InChIInChI=1S/C16H25FO2/c1-12(8-10-15(18)19-17)7-9-14-13(2)6-5-11-16(14,3)4/h8H,5-7,9-11H2,1-4H3/b12-8+
InChIKeyUJSJCIFNKQPIMV-XYOKQWHBSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate with MolForge

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Related Compounds

(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
bis([(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate);[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] propanoate
CID 164980667
[(3E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-3,6-dienyl]-ethoxy-dimethylsilane
CID 167424473
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866

Frequently Asked Questions

What is the IUPAC name of fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
The IUPAC name of fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate (CID 145154298) is fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate.
What is the SMILES notation for fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
The canonical SMILES for fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate is CC1=C(CC/C(C)=C/CC(=O)OF)C(C)(C)CCC1.
What is the InChIKey of fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
The InChIKey is UJSJCIFNKQPIMV-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H25FO2/c1-12(8-10-15(18)19-17)7-9-14-13(2)6-5-11-16(14,3)4/h8H,5-7,9-11H2,1-4H3/b12-8+.
What are the key properties of fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate has a molecular weight of 268.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate is sourced from PubChem (CID 145154298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).