methyl (E)-3-methoxycarbonyloxyprop-2-enoate

C6H8O5 — CID 20657005

IUPACmethyl (E)-3-methoxycarbonyloxyprop-2-enoate
SMILESCOC(=O)/C=C/OC(=O)OC
InChIInChI=1S/C6H8O5/c1-9-5(7)3-4-11-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyYPCZRLUNBUWKIB-ONEGZZNKSA-N
MW160.12 g/mol
LogP0.46
Rot. Bonds2

About methyl (E)-3-methoxycarbonyloxyprop-2-enoate

methyl (E)-3-methoxycarbonyloxyprop-2-enoate (PubChem CID 20657005) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is methyl (E)-3-methoxycarbonyloxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxycarbonyloxyprop-2-enoate
PubChem CID20657005
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Namemethyl (E)-3-methoxycarbonyloxyprop-2-enoate
SMILESCOC(=O)/C=C/OC(=O)OC
InChIInChI=1S/C6H8O5/c1-9-5(7)3-4-11-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyYPCZRLUNBUWKIB-ONEGZZNKSA-N
XLogP0.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 160615105
CID 160615105
[(E)-3-methoxy-3-oxoprop-1-enyl] piperidine-1-carboxylate
CID 122455766
dimethyl octa-2,4,6-trienedioate
CID 5250542
(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate
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but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl but-2-enoate;hydrochloride
CID 174681562
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxycarbonyloxyprop-2-enoate?
The IUPAC name of methyl (E)-3-methoxycarbonyloxyprop-2-enoate (CID 20657005) is methyl (E)-3-methoxycarbonyloxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxycarbonyloxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxycarbonyloxyprop-2-enoate is COC(=O)/C=C/OC(=O)OC.
What is the InChIKey of methyl (E)-3-methoxycarbonyloxyprop-2-enoate?
The InChIKey is YPCZRLUNBUWKIB-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O5/c1-9-5(7)3-4-11-6(8)10-2/h3-4H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-methoxycarbonyloxyprop-2-enoate?
methyl (E)-3-methoxycarbonyloxyprop-2-enoate has a molecular weight of 160.12 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxycarbonyloxyprop-2-enoate is sourced from PubChem (CID 20657005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).