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'}

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Related Compounds

ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 24742803
methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 24762720
methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 86648422
methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91452638
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
CID 11737959
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hexan-1-ol
CID 19391800
5-(4-hydroxybutyl)-1,3-dioxan-2-one
CID 102293828
methyl 1-(7-hydroxyheptoxy)cyclopropane-1-carboxylate
CID 154931265
methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11501660
5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762896
methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate
CID 155658226

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).