2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol

C20H40O4 — CID 130308391

IUPAC2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol
SMILESCCCC(C)(CO)COC1CCC(OCC(C)(CO)CCC)CC1
InChIInChI=1S/C20H40O4/c1-5-11-19(3,13-21)15-23-17-7-9-18(10-8-17)24-16-20(4,14-22)12-6-2/h17-18,21-22H,5-16H2,1-4H3
InChIKeyHXGGRUUJCUUSCM-UHFFFAOYSA-N
MW344.54 g/mol
LogP3.93
Rot. Bonds12

About 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol

2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol (PubChem CID 130308391) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol
PubChem CID130308391
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol
SMILESCCCC(C)(CO)COC1CCC(OCC(C)(CO)CCC)CC1
InChIInChI=1S/C20H40O4/c1-5-11-19(3,13-21)15-23-17-7-9-18(10-8-17)24-16-20(4,14-22)12-6-2/h17-18,21-22H,5-16H2,1-4H3
InChIKeyHXGGRUUJCUUSCM-UHFFFAOYSA-N
XLogP3.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol?
The IUPAC name of 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol (CID 130308391) is 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol is CCCC(C)(CO)COC1CCC(OCC(C)(CO)CCC)CC1.
What is the InChIKey of 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol?
The InChIKey is HXGGRUUJCUUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-5-11-19(3,13-21)15-23-17-7-9-18(10-8-17)24-16-20(4,14-22)12-6-2/h17-18,21-22H,5-16H2,1-4H3.
What are the key properties of 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol?
2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol has a molecular weight of 344.54 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol is sourced from PubChem (CID 130308391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).