ethane-1,1,2-triol;methyl prop-2-enoate

C6H12O5 — CID 161139379

IUPACethane-1,1,2-triol;methyl prop-2-enoate
SMILESC=CC(=O)OC.OCC(O)O
InChIInChI=1S/C4H6O2.C2H6O3/c1-3-4(5)6-2;3-1-2(4)5/h3H,1H2,2H3;2-5H,1H2
InChIKeyUNFQKSYEVRWWCC-UHFFFAOYSA-N
MW164.16 g/mol
LogP-1.37
Rot. Bonds2

About ethane-1,1,2-triol;methyl prop-2-enoate

ethane-1,1,2-triol;methyl prop-2-enoate (PubChem CID 161139379) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethane-1,1,2-triol;methyl prop-2-enoate.

Molecular Properties

Compound Nameethane-1,1,2-triol;methyl prop-2-enoate
PubChem CID161139379
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Nameethane-1,1,2-triol;methyl prop-2-enoate
SMILESC=CC(=O)OC.OCC(O)O
InChIInChI=1S/C4H6O2.C2H6O3/c1-3-4(5)6-2;3-1-2(4)5/h3H,1H2,2H3;2-5H,1H2
InChIKeyUNFQKSYEVRWWCC-UHFFFAOYSA-N
XLogP-1.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 162118566
dimethyltin;methyl prop-2-enoate
CID 174578648
3-chloroprop-1-ene;methyl prop-2-enoate
CID 19001181
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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,2-triol;methyl prop-2-enoate?
The IUPAC name of ethane-1,1,2-triol;methyl prop-2-enoate (CID 161139379) is ethane-1,1,2-triol;methyl prop-2-enoate.
What is the SMILES notation for ethane-1,1,2-triol;methyl prop-2-enoate?
The canonical SMILES for ethane-1,1,2-triol;methyl prop-2-enoate is C=CC(=O)OC.OCC(O)O.
What is the InChIKey of ethane-1,1,2-triol;methyl prop-2-enoate?
The InChIKey is UNFQKSYEVRWWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O3/c1-3-4(5)6-2;3-1-2(4)5/h3H,1H2,2H3;2-5H,1H2.
What are the key properties of ethane-1,1,2-triol;methyl prop-2-enoate?
ethane-1,1,2-triol;methyl prop-2-enoate has a molecular weight of 164.16 g/mol, XLogP of -1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,2-triol;methyl prop-2-enoate is sourced from PubChem (CID 161139379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).