methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate

C16H28O5 — CID 23349561

IUPACmethyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate
SMILESCOC(=O)C(C)CCCC1(C)OCC2(CCO)CCC1O2
InChIInChI=1S/C16H28O5/c1-12(14(18)19-3)5-4-7-15(2)13-6-8-16(21-13,9-10-17)11-20-15/h12-13,17H,4-11H2,1-3H3
InChIKeyHWZYRKCKEUOXIZ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.05
Rot. Bonds7

About methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate

methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate (PubChem CID 23349561) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate
PubChem CID23349561
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namemethyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate
SMILESCOC(=O)C(C)CCCC1(C)OCC2(CCO)CCC1O2
InChIInChI=1S/C16H28O5/c1-12(14(18)19-3)5-4-7-15(2)13-6-8-16(21-13,9-10-17)11-20-15/h12-13,17H,4-11H2,1-3H3
InChIKeyHWZYRKCKEUOXIZ-UHFFFAOYSA-N
XLogP2.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate?
The IUPAC name of methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate (CID 23349561) is methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate.
What is the SMILES notation for methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate?
The canonical SMILES for methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate is COC(=O)C(C)CCCC1(C)OCC2(CCO)CCC1O2.
What is the InChIKey of methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate?
The InChIKey is HWZYRKCKEUOXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-12(14(18)19-3)5-4-7-15(2)13-6-8-16(21-13,9-10-17)11-20-15/h12-13,17H,4-11H2,1-3H3.
What are the key properties of methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate?
methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate has a molecular weight of 300.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoate is sourced from PubChem (CID 23349561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).