methyl 2-ethoxycarbonyloxybut-3-enoate

C8H12O5 — CID 13433952

IUPACmethyl 2-ethoxycarbonyloxybut-3-enoate
SMILESC=CC(OC(=O)OCC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-6(7(9)11-3)13-8(10)12-5-2/h4,6H,1,5H2,2-3H3
InChIKeyWPVMKCWAFGOIRE-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.89
Rot. Bonds4

About methyl 2-ethoxycarbonyloxybut-3-enoate

methyl 2-ethoxycarbonyloxybut-3-enoate (PubChem CID 13433952) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 2-ethoxycarbonyloxybut-3-enoate.

Molecular Properties

Compound Namemethyl 2-ethoxycarbonyloxybut-3-enoate
PubChem CID13433952
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 2-ethoxycarbonyloxybut-3-enoate
SMILESC=CC(OC(=O)OCC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-6(7(9)11-3)13-8(10)12-5-2/h4,6H,1,5H2,2-3H3
InChIKeyWPVMKCWAFGOIRE-UHFFFAOYSA-N
XLogP0.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-4-oxo-3,5-dioxa-heptanedioic acid diallyl ester
CID 251832
Methyl 2-acetyloxybut-3-enoate
CID 14415563
Prop-2-enyl 2-prop-2-enoxycarbonyloxypropanoate
CID 346144
Methyl 2-(1-methoxyprop-2-enoxy)pent-4-enoate
CID 15397040
2,14-Dimethyl-4,12-dioxo-3,5,8,11,13-pentaoxa-pentadecanedioic acid diallyl ester
CID 129660085
ethyl (E,2R)-2-ethoxycarbonyloxypent-3-enoate
CID 134896966
ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate
CID 134897014
Ethyl 2-[(prop-2-en-1-yloxy)methoxy]propanoate
CID 222946
Prop-2-enyl 2-ethoxycarbonyloxypropanoate
CID 347483
[(Z)-but-2-enyl] 2-ethoxycarbonyloxypropanoate
CID 5385490
methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate
CID 11680329
Methyl 2-(methoxymethoxy)but-3-enoate
CID 12187117

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxycarbonyloxybut-3-enoate?
The IUPAC name of methyl 2-ethoxycarbonyloxybut-3-enoate (CID 13433952) is methyl 2-ethoxycarbonyloxybut-3-enoate.
What is the SMILES notation for methyl 2-ethoxycarbonyloxybut-3-enoate?
The canonical SMILES for methyl 2-ethoxycarbonyloxybut-3-enoate is C=CC(OC(=O)OCC)C(=O)OC.
What is the InChIKey of methyl 2-ethoxycarbonyloxybut-3-enoate?
The InChIKey is WPVMKCWAFGOIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-6(7(9)11-3)13-8(10)12-5-2/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 2-ethoxycarbonyloxybut-3-enoate?
methyl 2-ethoxycarbonyloxybut-3-enoate has a molecular weight of 188.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxycarbonyloxybut-3-enoate is sourced from PubChem (CID 13433952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).