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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Related Compounds

methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
CID 10757732
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801
1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133306
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
(4-tert-butyl-1-phenylmethoxycyclohexyl)methanamine
CID 63473711
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143

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).