1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate

C8H12O6 — CID 129215406

IUPAC1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate
SMILESO=C(OCCCO)C(=O)OCC1CO1
InChIInChI=1S/C8H12O6/c9-2-1-3-12-7(10)8(11)14-5-6-4-13-6/h6,9H,1-5H2
InChIKeyORTRZYTZWMFAQR-UHFFFAOYSA-N
MW204.18 g/mol
LogP-1.15
Rot. Bonds5

About 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate

1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate (PubChem CID 129215406) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate
PubChem CID129215406
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate
SMILESO=C(OCCCO)C(=O)OCC1CO1
InChIInChI=1S/C8H12O6/c9-2-1-3-12-7(10)8(11)14-5-6-4-13-6/h6,9H,1-5H2
InChIKeyORTRZYTZWMFAQR-UHFFFAOYSA-N
XLogP-1.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 2-methylprop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174621798
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834
oxiran-2-ylmethyl 3-(2-hydroxyethoxy)-2-(oxiran-2-ylmethyl)prop-2-enoate
CID 173005274
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
oxiran-2-ylmethyl 2-butoxybut-2-enoate
CID 174830768
[(2S)-oxiran-2-yl]methyl (2S)-oxirane-2-carboxylate
CID 129390267
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270
ethoxyethane;oxiran-2-ylmethyl 6-hydroxy-2-methylidenehexanoate
CID 87226077
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate?
The IUPAC name of 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate (CID 129215406) is 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate is O=C(OCCCO)C(=O)OCC1CO1.
What is the InChIKey of 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate?
The InChIKey is ORTRZYTZWMFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c9-2-1-3-12-7(10)8(11)14-5-6-4-13-6/h6,9H,1-5H2.
What are the key properties of 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate?
1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate has a molecular weight of 204.18 g/mol, XLogP of -1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate is sourced from PubChem (CID 129215406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).