2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid

C10H15FO2 — CID 79728912

IUPAC2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid
SMILESCC1(C)CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C10H15FO2/c1-10(2)5-3-7(4-6-10)8(11)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyNWXGHZYNLNHVLN-UHFFFAOYSA-N
MW186.23 g/mol
LogP2.89
Rot. Bonds1

About 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid

2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid (PubChem CID 79728912) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid
PubChem CID79728912
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid
SMILESCC1(C)CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C10H15FO2/c1-10(2)5-3-7(4-6-10)8(11)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyNWXGHZYNLNHVLN-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Tert-butylcyclohexylidene)propanoic acid
CID 10013355
3-Methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 586246
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
2-(4,4-Dimethylcyclohexylidene)acetic acid
CID 64417026
(2Z)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428761
CID 54038066
CID 54038066
(2Z)-2-(3,3-dimethylcyclohexylidene)-2-fluoroacetic acid
CID 133631345
3-Cyclohexyl-3-fluoro-2-methylprop-2-enoic acid
CID 66726039
3-Cyclohexyl-2,3-difluoroprop-2-enoic acid
CID 150577964
2-(4-Fluoro-4-methylcyclohexylidene)acetic acid
CID 167048832
2-Pentenoic acid, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)
CID 5372326
2-Fluoro-2-(4-methylcyclohexylidene)acetic acid
CID 13707269

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid (CID 79728912) is 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid is CC1(C)CCC(=C(F)C(=O)O)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid?
The InChIKey is NWXGHZYNLNHVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2/c1-10(2)5-3-7(4-6-10)8(11)9(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid?
2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid has a molecular weight of 186.23 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79728912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).