methyl 2-chloro-2-(4-methylcyclohexylidene)acetate

C10H15ClO2 — CID 10104326

IUPACmethyl 2-chloro-2-(4-methylcyclohexylidene)acetate
SMILESCOC(=O)C(Cl)=C1CCC(C)CC1
InChIInChI=1S/C10H15ClO2/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h7H,3-6H2,1-2H3/b9-8-
InChIKeyYMRINQVWLIBMCD-HJWRWDBZSA-N
MW202.68 g/mol
LogP2.86
Rot. Bonds1

About methyl 2-chloro-2-(4-methylcyclohexylidene)acetate

methyl 2-chloro-2-(4-methylcyclohexylidene)acetate (PubChem CID 10104326) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is methyl 2-chloro-2-(4-methylcyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(4-methylcyclohexylidene)acetate
PubChem CID10104326
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Namemethyl 2-chloro-2-(4-methylcyclohexylidene)acetate
SMILESCOC(=O)C(Cl)=C1CCC(C)CC1
InChIInChI=1S/C10H15ClO2/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h7H,3-6H2,1-2H3/b9-8-
InChIKeyYMRINQVWLIBMCD-HJWRWDBZSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.86
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

3-Methyl-2-chlorohept-2-enoic acid, methyl ester
CID 6423319
methyl (E)-2-chloro-3-methyloct-2-enoate
CID 23544875
Methyl 2-chloro-3-methyloct-2-enoate
CID 74061511
Methyl 3-cyclohexyl-2-methylbut-2-enoate
CID 174418851
Methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate
CID 174459451
Methyl 3-cyclohexyl-2-methylhex-2-enoate
CID 175495386
2-Chloro-2-(4-methylcyclohexylidene)acetic acid
CID 10058300
methyl (2E)-2-(2-methylcyclohexylidene)propanoate
CID 11389767
methyl (2Z)-2-(2-methylcyclohexylidene)propanoate
CID 11469458
methyl (E)-2-chloro-3-cyclohexylbut-2-enoate
CID 11975127
Ethyl 2-chloro-2-cyclohexylideneacetate
CID 12521992
Methyl (bicyclo[4.1.0]heptan-7-ylidene)(chloro)acetate
CID 12823785

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(4-methylcyclohexylidene)acetate?
The IUPAC name of methyl 2-chloro-2-(4-methylcyclohexylidene)acetate (CID 10104326) is methyl 2-chloro-2-(4-methylcyclohexylidene)acetate.
What is the SMILES notation for methyl 2-chloro-2-(4-methylcyclohexylidene)acetate?
The canonical SMILES for methyl 2-chloro-2-(4-methylcyclohexylidene)acetate is COC(=O)C(Cl)=C1CCC(C)CC1.
What is the InChIKey of methyl 2-chloro-2-(4-methylcyclohexylidene)acetate?
The InChIKey is YMRINQVWLIBMCD-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h7H,3-6H2,1-2H3/b9-8-.
What are the key properties of methyl 2-chloro-2-(4-methylcyclohexylidene)acetate?
methyl 2-chloro-2-(4-methylcyclohexylidene)acetate has a molecular weight of 202.68 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(4-methylcyclohexylidene)acetate is sourced from PubChem (CID 10104326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).