2-chloro-2-cyclohexylideneacetic acid

C8H11ClO2 — CID 12924512

IUPAC2-chloro-2-cyclohexylideneacetic acid
SMILESO=C(O)C(Cl)=C1CCCCC1
InChIInChI=1S/C8H11ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H2,(H,10,11)
InChIKeyWCEWQZFVDCDQFI-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.53
Rot. Bonds1

About 2-chloro-2-cyclohexylideneacetic acid

2-chloro-2-cyclohexylideneacetic acid (PubChem CID 12924512) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-2-cyclohexylideneacetic acid.

Molecular Properties

Compound Name2-chloro-2-cyclohexylideneacetic acid
PubChem CID12924512
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-chloro-2-cyclohexylideneacetic acid
SMILESO=C(O)C(Cl)=C1CCCCC1
InChIInChI=1S/C8H11ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H2,(H,10,11)
InChIKeyWCEWQZFVDCDQFI-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.53
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-Cyclohexylideneacetic acid;yttrium
CID 58399110
2-Chloro-2-(4-methylcyclohexylidene)acetic acid
CID 10058300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-cyclohexylideneacetic acid?
The IUPAC name of 2-chloro-2-cyclohexylideneacetic acid (CID 12924512) is 2-chloro-2-cyclohexylideneacetic acid.
What is the SMILES notation for 2-chloro-2-cyclohexylideneacetic acid?
The canonical SMILES for 2-chloro-2-cyclohexylideneacetic acid is O=C(O)C(Cl)=C1CCCCC1.
What is the InChIKey of 2-chloro-2-cyclohexylideneacetic acid?
The InChIKey is WCEWQZFVDCDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H2,(H,10,11).
What are the key properties of 2-chloro-2-cyclohexylideneacetic acid?
2-chloro-2-cyclohexylideneacetic acid has a molecular weight of 174.63 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-cyclohexylideneacetic acid is sourced from PubChem (CID 12924512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).