cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate

C29H41NO6 — CID 142936232

IUPACcyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate
SMILESC1CCCCC1.CC.COC(=O)c1c(C)cccc1CO.COc1cccc(-c2nc(CO)co2)c1
InChIInChI=1S/C11H11NO3.C10H12O3.C6H12.C2H6/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11;1-7-4-3-5-8(6-11)9(7)10(12)13-2;1-2-4-6-5-3-1;1-2/h2-5,7,13H,6H2,1H3;3-5,11H,6H2,1-2H3;1-6H2;1-2H3
InChIKeyAQLCTSFPLDXHKX-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.48
Rot. Bonds5

About cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate

cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate (PubChem CID 142936232) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate.

Molecular Properties

Compound Namecyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate
PubChem CID142936232
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Namecyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate
SMILESC1CCCCC1.CC.COC(=O)c1c(C)cccc1CO.COc1cccc(-c2nc(CO)co2)c1
InChIInChI=1S/C11H11NO3.C10H12O3.C6H12.C2H6/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11;1-7-4-3-5-8(6-11)9(7)10(12)13-2;1-2-4-6-5-3-1;1-2/h2-5,7,13H,6H2,1H3;3-5,11H,6H2,1-2H3;1-6H2;1-2H3
InChIKeyAQLCTSFPLDXHKX-UHFFFAOYSA-N
XLogP6.48
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate?
The IUPAC name of cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate (CID 142936232) is cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate.
What is the SMILES notation for cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate?
The canonical SMILES for cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate is C1CCCCC1.CC.COC(=O)c1c(C)cccc1CO.COc1cccc(-c2nc(CO)co2)c1.
What is the InChIKey of cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate?
The InChIKey is AQLCTSFPLDXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C10H12O3.C6H12.C2H6/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11;1-7-4-3-5-8(6-11)9(7)10(12)13-2;1-2-4-6-5-3-1;1-2/h2-5,7,13H,6H2,1H3;3-5,11H,6H2,1-2H3;1-6H2;1-2H3.
What are the key properties of cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate?
cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate has a molecular weight of 499.65 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methanol;methyl 2-(hydroxymethyl)-6-methylbenzoate is sourced from PubChem (CID 142936232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).