cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate

C17H22O5 — CID 75430384

IUPACcyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCCCC2)ccc1OC(C)=O
InChIInChI=1S/C17H22O5/c1-12(18)22-15-9-8-14(10-16(15)20-2)17(19)21-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyIFBGIYCYXAXCIF-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.36
Rot. Bonds5

About cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate

cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate (PubChem CID 75430384) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

Compound Namecyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
PubChem CID75430384
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namecyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCCCC2)ccc1OC(C)=O
InChIInChI=1S/C17H22O5/c1-12(18)22-15-9-8-14(10-16(15)20-2)17(19)21-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyIFBGIYCYXAXCIF-UHFFFAOYSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
[4-(cyclobutylmethoxy)-3-methoxyphenyl] acetate
CID 68983653
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
cyclohexylmethyl 2-(aminomethyl)pyridine-4-carboxylate
CID 113277656
cycloheptylmethyl 2-bromopyridine-4-carboxylate
CID 114249026
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate
CID 122184619
(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
CID 142704886

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate?
The IUPAC name of cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate (CID 75430384) is cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate.
What is the SMILES notation for cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate?
The canonical SMILES for cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)OCC2CCCCC2)ccc1OC(C)=O.
What is the InChIKey of cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate?
The InChIKey is IFBGIYCYXAXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-12(18)22-15-9-8-14(10-16(15)20-2)17(19)21-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate?
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate has a molecular weight of 306.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 75430384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).