methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate

C13H24O4 — CID 114491375

IUPACmethyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
SMILESCCC(C)(O)COC1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H24O4/c1-4-13(2,15)9-17-11-7-5-10(6-8-11)12(14)16-3/h10-11,15H,4-9H2,1-3H3
InChIKeyQNCSLHHFVUUHNK-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.90
Rot. Bonds5

About methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate

methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate (PubChem CID 114491375) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
PubChem CID114491375
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
SMILESCCC(C)(O)COC1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H24O4/c1-4-13(2,15)9-17-11-7-5-10(6-8-11)12(14)16-3/h10-11,15H,4-9H2,1-3H3
InChIKeyQNCSLHHFVUUHNK-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
methyl 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxycyclohexane-1-carboxylate
CID 114450539
methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
CID 106721827
methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
CID 114450718
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
CID 114450672
methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid
CID 166848730
methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
CID 114450817
tert-butyl 1-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidin-1-ium-1-carboxylate
CID 23511870

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate (CID 114491375) is methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate is CCC(C)(O)COC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate?
The InChIKey is QNCSLHHFVUUHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-13(2,15)9-17-11-7-5-10(6-8-11)12(14)16-3/h10-11,15H,4-9H2,1-3H3.
What are the key properties of methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate?
methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114491375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).