methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate

C13H24O3 — CID 118380454

IUPACmethyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H24O3/c1-12(2,3)10-5-7-13(9-14,8-6-10)11(15)16-4/h10,14H,5-9H2,1-4H3
InChIKeyPZHBMPAJDRJYQD-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.37
Rot. Bonds2

About methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate

methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 118380454) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID118380454
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H24O3/c1-12(2,3)10-5-7-13(9-14,8-6-10)11(15)16-4/h10,14H,5-9H2,1-4H3
InChIKeyPZHBMPAJDRJYQD-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate (CID 118380454) is methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)C1(CO)CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is PZHBMPAJDRJYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2,3)10-5-7-13(9-14,8-6-10)11(15)16-4/h10,14H,5-9H2,1-4H3.
What are the key properties of methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate?
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118380454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).