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

C9H13ClO2 — CID 10058300

IUPAC2-chloro-2-(4-methylcyclohexylidene)acetic acid
SMILESCC1CCC(=C(Cl)C(=O)O)CC1
InChIInChI=1S/C9H13ClO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h6H,2-5H2,1H3,(H,11,12)/b8-7-
InChIKeyZDQYZCGZQWABPJ-FPLPWBNLSA-N
MW188.65 g/mol
LogP2.77
Rot. Bonds1

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

2-chloro-2-(4-methylcyclohexylidene)acetic acid (PubChem CID 10058300) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 2-chloro-2-(4-methylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-methylcyclohexylidene)acetic acid
PubChem CID10058300
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name2-chloro-2-(4-methylcyclohexylidene)acetic acid
SMILESCC1CCC(=C(Cl)C(=O)O)CC1
InChIInChI=1S/C9H13ClO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h6H,2-5H2,1H3,(H,11,12)/b8-7-
InChIKeyZDQYZCGZQWABPJ-FPLPWBNLSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.77
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-Fluoro-2-(4-methylcyclohexylidene)acetic acid
CID 13707269
2-Fluoro-2-(2-methylcyclohexylidene)acetic acid
CID 79728910
2-Fluoro-2-(3-methylcyclohexylidene)acetic acid
CID 79729731
(2Z)-2-fluoro-2-(3-methylcyclohexylidene)acetic acid
CID 133632179
(Z)-2-chloro-3-cyclohexylprop-2-enoic acid
CID 87817392
2-Chloro-3-cyclohexylprop-2-enoic acid
CID 130738064
2-Chloro-4-cyclohexylbut-2-enoic acid
CID 141067789
Methyl 2-chloro-2-(4-methylcyclohexylidene)acetate
CID 10104326
2-Chloro-2-cyclohexylideneacetic acid
CID 12924512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-methylcyclohexylidene)acetic acid?
The IUPAC name of 2-chloro-2-(4-methylcyclohexylidene)acetic acid (CID 10058300) is 2-chloro-2-(4-methylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-methylcyclohexylidene)acetic acid?
The canonical SMILES for 2-chloro-2-(4-methylcyclohexylidene)acetic acid is CC1CCC(=C(Cl)C(=O)O)CC1.
What is the InChIKey of 2-chloro-2-(4-methylcyclohexylidene)acetic acid?
The InChIKey is ZDQYZCGZQWABPJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h6H,2-5H2,1H3,(H,11,12)/b8-7-.
What are the key properties of 2-chloro-2-(4-methylcyclohexylidene)acetic acid?
2-chloro-2-(4-methylcyclohexylidene)acetic acid has a molecular weight of 188.65 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-methylcyclohexylidene)acetic acid is sourced from PubChem (CID 10058300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).