methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate

C10H17ClO2 — CID 573215

IUPACmethyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(CCl)CC1
InChIInChI=1S/C10H17ClO2/c1-10(9(12)13-2)5-3-8(7-11)4-6-10/h8H,3-7H2,1-2H3
InChIKeyNKRNHDZSRNNGIR-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.59
Rot. Bonds2

About methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate

methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate (PubChem CID 573215) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
PubChem CID573215
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Namemethyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(CCl)CC1
InChIInChI=1S/C10H17ClO2/c1-10(9(12)13-2)5-3-8(7-11)4-6-10/h8H,3-7H2,1-2H3
InChIKeyNKRNHDZSRNNGIR-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
dimethyl 1-methyl-3-propan-2-ylcyclopentane-1,3-dicarboxylate
CID 91799029
ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate
CID 123793708
methyl 6-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 177208928
methyl 4-ethyl-1-(ethylamino)cyclohexane-1-carboxylate
CID 60787527
2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate
CID 70837986
methyl 1-amino-4-(2-methoxyethyl)cyclohexane-1-carboxylate
CID 71254204

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate (CID 573215) is methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(CCl)CC1.
What is the InChIKey of methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate?
The InChIKey is NKRNHDZSRNNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-10(9(12)13-2)5-3-8(7-11)4-6-10/h8H,3-7H2,1-2H3.
What are the key properties of methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate?
methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate has a molecular weight of 204.70 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 573215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).