methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate

C13H21FO2 — CID 102372376

IUPACmethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
SMILESCOC(=O)C(F)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H21FO2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h10H,5-8H2,1-4H3/b11-9-
InChIKeyKORMWFKDBUDXJY-LUAWRHEFSA-N
MW228.31 g/mol
LogP3.62
Rot. Bonds1

About methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate

methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate (PubChem CID 102372376) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
PubChem CID102372376
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Namemethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
SMILESCOC(=O)C(F)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H21FO2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h10H,5-8H2,1-4H3/b11-9-
InChIKeyKORMWFKDBUDXJY-LUAWRHEFSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
CID 11043181
Acetic acid, 2-(3,3-dimethylcyclohexylidene)-, methyl ester, (2E)-
CID 6504883
Methyl 2-(3,3-dimethylcyclohexylidene)acetate
CID 121675
Acetic acid, (3,3-dimethylcyclohexylidene)-, methyl ester, (2Z)-
CID 6438293
Ethyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate
CID 102572558
(4-tert-Butylcyclohexylidene)acetic acid methyl ester
CID 10750958
Ethyl 2-(4-tert-butylcyclohexylidene)acetate
CID 10857107
ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
CID 68576019
Ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate
CID 15307457
ethyl (2Z)-2-fluoro-2-(3-methylcyclohexylidene)acetate
CID 101463864
Methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate
CID 174946155
Methyl (E)-eremophila-1(10),7(11)-dien-12-oate
CID 6428393

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
The IUPAC name of methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate (CID 102372376) is methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate.
What is the SMILES notation for methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
The canonical SMILES for methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate is COC(=O)C(F)=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
The InChIKey is KORMWFKDBUDXJY-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21FO2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h10H,5-8H2,1-4H3/b11-9-.
What are the key properties of methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate?
methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate has a molecular weight of 228.31 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylcyclohexylidene)-2-fluoroacetate is sourced from PubChem (CID 102372376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).