methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate

C20H26O5 — CID 58611863

IUPACmethyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(C(=O)OC3CCCCO3)CCCCC2)cc1
InChIInChI=1S/C20H26O5/c1-23-18(21)15-8-10-16(11-9-15)20(12-4-2-5-13-20)19(22)25-17-7-3-6-14-24-17/h8-11,17H,2-7,12-14H2,1H3
InChIKeyCUHVOILRILZPJC-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.74
Rot. Bonds4

About methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate

methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate (PubChem CID 58611863) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate
PubChem CID58611863
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namemethyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(C(=O)OC3CCCCO3)CCCCC2)cc1
InChIInChI=1S/C20H26O5/c1-23-18(21)15-8-10-16(11-9-15)20(12-4-2-5-13-20)19(22)25-17-7-3-6-14-24-17/h8-11,17H,2-7,12-14H2,1H3
InChIKeyCUHVOILRILZPJC-UHFFFAOYSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
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methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate?
The IUPAC name of methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate (CID 58611863) is methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate?
The canonical SMILES for methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate is COC(=O)c1ccc(C2(C(=O)OC3CCCCO3)CCCCC2)cc1.
What is the InChIKey of methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate?
The InChIKey is CUHVOILRILZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-23-18(21)15-8-10-16(11-9-15)20(12-4-2-5-13-20)19(22)25-17-7-3-6-14-24-17/h8-11,17H,2-7,12-14H2,1H3.
What are the key properties of methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate?
methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate has a molecular weight of 346.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate is sourced from PubChem (CID 58611863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).