tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate

C14H25ClO2 — CID 102439765

IUPACtert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)C1(CCl)CCCCC1
InChIInChI=1S/C14H25ClO2/c1-11(12(16)17-13(2,3)4)14(10-15)8-6-5-7-9-14/h11H,5-10H2,1-4H3
InChIKeyQQLJLDHZOHHRRT-UHFFFAOYSA-N
MW260.80 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate

tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate (PubChem CID 102439765) has the molecular formula C14H25ClO2 and a molecular weight of 260.80 g/mol. Its IUPAC name is tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
PubChem CID102439765
Molecular FormulaC14H25ClO2
Molecular Weight260.80 g/mol
Exact Mass260.15
IUPAC Nametert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)C1(CCl)CCCCC1
InChIInChI=1S/C14H25ClO2/c1-11(12(16)17-13(2,3)4)14(10-15)8-6-5-7-9-14/h11H,5-10H2,1-4H3
InChIKeyQQLJLDHZOHHRRT-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.80
LogP ≤ 54.15
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

tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 66339645
tert-butyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
CID 66338142
tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
CID 66337460
tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate
CID 116774910
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517
tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
CID 80680853
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
tert-butyl N-[1-(3-aminobutyl)cyclohexyl]carbamate
CID 115071728
tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
CID 160926216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate?
The IUPAC name of tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate (CID 102439765) is tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate.
What is the SMILES notation for tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate?
The canonical SMILES for tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate is CC(C(=O)OC(C)(C)C)C1(CCl)CCCCC1.
What is the InChIKey of tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate?
The InChIKey is QQLJLDHZOHHRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2/c1-11(12(16)17-13(2,3)4)14(10-15)8-6-5-7-9-14/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate?
tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate has a molecular weight of 260.80 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate is sourced from PubChem (CID 102439765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).