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

C20H30O3 — CID 118337335

IUPACmethyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(COCc2ccccc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H30O3/c1-19(2,3)17-10-12-20(13-11-17,18(21)22-4)15-23-14-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3
InChIKeyRVZFTSUCJJLOBV-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.60
Rot. Bonds5

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

methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate (PubChem CID 118337335) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
PubChem CID118337335
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namemethyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(COCc2ccccc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H30O3/c1-19(2,3)17-10-12-20(13-11-17,18(21)22-4)15-23-14-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3
InChIKeyRVZFTSUCJJLOBV-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate (CID 118337335) is methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate is COC(=O)C1(COCc2ccccc2)CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is RVZFTSUCJJLOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-19(2,3)17-10-12-20(13-11-17,18(21)22-4)15-23-14-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3.
What are the key properties of methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate?
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118337335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).