3-hydroxypropyl 2,2-dimethoxyacetate

C7H14O5 — CID 154099024

IUPAC3-hydroxypropyl 2,2-dimethoxyacetate
SMILESCOC(OC)C(=O)OCCCO
InChIInChI=1S/C7H14O5/c1-10-7(11-2)6(9)12-5-3-4-8/h7-8H,3-5H2,1-2H3
InChIKeyJRZQRUULCFQSMB-UHFFFAOYSA-N
MW178.18 g/mol
LogP-0.47
Rot. Bonds6

About 3-hydroxypropyl 2,2-dimethoxyacetate

3-hydroxypropyl 2,2-dimethoxyacetate (PubChem CID 154099024) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 3-hydroxypropyl 2,2-dimethoxyacetate.

Molecular Properties

Compound Name3-hydroxypropyl 2,2-dimethoxyacetate
PubChem CID154099024
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name3-hydroxypropyl 2,2-dimethoxyacetate
SMILESCOC(OC)C(=O)OCCCO
InChIInChI=1S/C7H14O5/c1-10-7(11-2)6(9)12-5-3-4-8/h7-8H,3-5H2,1-2H3
InChIKeyJRZQRUULCFQSMB-UHFFFAOYSA-N
XLogP-0.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
propyl 2-ethoxy-2-methoxyacetate
CID 139936525
4-hydroxybutyl 2,3-dihydroxypropanoate
CID 141224989
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
3-hydroxypropyl 4-methylpentanoate
CID 87401837
4-(3-hydroxypropoxy)butyl acetate
CID 19879655
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
acetic acid;3-methoxypropan-1-ol
CID 71363248

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2,2-dimethoxyacetate?
The IUPAC name of 3-hydroxypropyl 2,2-dimethoxyacetate (CID 154099024) is 3-hydroxypropyl 2,2-dimethoxyacetate.
What is the SMILES notation for 3-hydroxypropyl 2,2-dimethoxyacetate?
The canonical SMILES for 3-hydroxypropyl 2,2-dimethoxyacetate is COC(OC)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2,2-dimethoxyacetate?
The InChIKey is JRZQRUULCFQSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-10-7(11-2)6(9)12-5-3-4-8/h7-8H,3-5H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2,2-dimethoxyacetate?
3-hydroxypropyl 2,2-dimethoxyacetate has a molecular weight of 178.18 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2,2-dimethoxyacetate is sourced from PubChem (CID 154099024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).