2-(4-fluoro-4-methylcyclohexylidene)acetic acid

C9H13FO2 — CID 167048832

IUPAC2-(4-fluoro-4-methylcyclohexylidene)acetic acid
SMILESCC1(F)CCC(=CC(=O)O)CC1
InChIInChI=1S/C9H13FO2/c1-9(10)4-2-7(3-5-9)6-8(11)12/h6H,2-5H2,1H3,(H,11,12)/b7-6-
InChIKeyCSDWYVCPKXJKND-SREVYHEPSA-N
MW172.20 g/mol
LogP2.30
Rot. Bonds1

About 2-(4-fluoro-4-methylcyclohexylidene)acetic acid

2-(4-fluoro-4-methylcyclohexylidene)acetic acid (PubChem CID 167048832) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-(4-fluoro-4-methylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-4-methylcyclohexylidene)acetic acid
PubChem CID167048832
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name2-(4-fluoro-4-methylcyclohexylidene)acetic acid
SMILESCC1(F)CCC(=CC(=O)O)CC1
InChIInChI=1S/C9H13FO2/c1-9(10)4-2-7(3-5-9)6-8(11)12/h6H,2-5H2,1H3,(H,11,12)/b7-6-
InChIKeyCSDWYVCPKXJKND-SREVYHEPSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.30
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

3-Cyclohexyl-2-butenoic acid
CID 71704
2-Cyclohexylideneacetic acid
CID 96206
(2E)-3-cyclohexylprop-2-enoic acid
CID 5382614
2-(4-methylcyclohexylidene)acetic Acid
CID 4169398
(2E)-3-cyclohexylbut-2-enoic acid
CID 6537440
3-Methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 586246
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
3-Cyclohexyl-2-methylacrylic acid
CID 14713045
2-(4,4-Dimethylcyclohexylidene)acetic acid
CID 64417026
(2Z)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428761
2-((1E)-3-(trifluoromethyl)cyclohexylidene)acetic acid
CID 132365152
3-Cyclohexylacrylic acid
CID 287348

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-4-methylcyclohexylidene)acetic acid?
The IUPAC name of 2-(4-fluoro-4-methylcyclohexylidene)acetic acid (CID 167048832) is 2-(4-fluoro-4-methylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-(4-fluoro-4-methylcyclohexylidene)acetic acid?
The canonical SMILES for 2-(4-fluoro-4-methylcyclohexylidene)acetic acid is CC1(F)CCC(=CC(=O)O)CC1.
What is the InChIKey of 2-(4-fluoro-4-methylcyclohexylidene)acetic acid?
The InChIKey is CSDWYVCPKXJKND-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13FO2/c1-9(10)4-2-7(3-5-9)6-8(11)12/h6H,2-5H2,1H3,(H,11,12)/b7-6-.
What are the key properties of 2-(4-fluoro-4-methylcyclohexylidene)acetic acid?
2-(4-fluoro-4-methylcyclohexylidene)acetic acid has a molecular weight of 172.20 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-4-methylcyclohexylidene)acetic acid is sourced from PubChem (CID 167048832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).