methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate

C12H22O5 — CID 155658217

IUPACmethyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCCO)CO1
InChIInChI=1S/C12H22O5/c1-12(11(14)15-2)16-8-10(9-17-12)6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
InChIKeyRFWYQFPMZGDPCW-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.09
Rot. Bonds6

About methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate

methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 155658217) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID155658217
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namemethyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCCO)CO1
InChIInChI=1S/C12H22O5/c1-12(11(14)15-2)16-8-10(9-17-12)6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
InChIKeyRFWYQFPMZGDPCW-UHFFFAOYSA-N
XLogP1.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate (CID 155658217) is methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCCO)CO1.
What is the InChIKey of methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is RFWYQFPMZGDPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-12(11(14)15-2)16-8-10(9-17-12)6-4-3-5-7-13/h10,13H,3-9H2,1-2H3.
What are the key properties of methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 246.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 155658217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).