methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride

C13H25ClO2 — CID 141145814

IUPACmethyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
SMILESCOC(=O)CC1CCC(C(C)(C)C)CC1.Cl
InChIInChI=1S/C13H24O2.ClH/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4;/h10-11H,5-9H2,1-4H3;1H
InChIKeyYYXLBBVIGXWTBN-UHFFFAOYSA-N
MW248.79 g/mol
LogP3.82
Rot. Bonds2

About methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride

methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride (PubChem CID 141145814) has the molecular formula C13H25ClO2 and a molecular weight of 248.79 g/mol. Its IUPAC name is methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
PubChem CID141145814
Molecular FormulaC13H25ClO2
Molecular Weight248.79 g/mol
Exact Mass248.15
IUPAC Namemethyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
SMILESCOC(=O)CC1CCC(C(C)(C)C)CC1.Cl
InChIInChI=1S/C13H24O2.ClH/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4;/h10-11H,5-9H2,1-4H3;1H
InChIKeyYYXLBBVIGXWTBN-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.79
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
N-[(4-tert-butylcyclohexyl)methyl]-2,2-dimethylpropan-1-amine
CID 104574982
methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate
CID 156555306
3-[(4-tert-butylcyclohexyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 122040928
methyl 3-[(4-tert-butylcyclohexyl)amino]propanoate
CID 43139776
2-(4-tert-butylcyclohexyl)-1-[2-[2-(4-tert-butylcyclohexyl)acetyl]phenyl]ethanone
CID 23596752
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
methyl 4-[(4-tert-butylcyclohexyl)amino]butanoate
CID 60782440

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride?
The IUPAC name of methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride (CID 141145814) is methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride is COC(=O)CC1CCC(C(C)(C)C)CC1.Cl.
What is the InChIKey of methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride?
The InChIKey is YYXLBBVIGXWTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.ClH/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4;/h10-11H,5-9H2,1-4H3;1H.
What are the key properties of methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride?
methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride has a molecular weight of 248.79 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride is sourced from PubChem (CID 141145814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).