diethyl 2-but-3-enoxypropanedioate

C11H18O5 — CID 88610894

IUPACdiethyl 2-but-3-enoxypropanedioate
SMILESC=CCCOC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8-16-9(10(12)14-5-2)11(13)15-6-3/h4,9H,1,5-8H2,2-3H3
InChIKeyYIIMEMMKOLLAEB-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.07
Rot. Bonds8

About diethyl 2-but-3-enoxypropanedioate

diethyl 2-but-3-enoxypropanedioate (PubChem CID 88610894) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-but-3-enoxypropanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enoxypropanedioate
PubChem CID88610894
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-but-3-enoxypropanedioate
SMILESC=CCCOC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8-16-9(10(12)14-5-2)11(13)15-6-3/h4,9H,1,5-8H2,2-3H3
InChIKeyYIIMEMMKOLLAEB-UHFFFAOYSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-but-3-enoxypropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(fluoromethoxy)propanedioate
CID 71623533
ethyl (2S)-2-prop-2-enoxypropanoate
CID 14743303
2-pent-4-enoxypentan-3-one
CID 79112811
2-but-3-enoxypropanoic acid
CID 43128770
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
ethyl hex-5-enyl carbonate
CID 45140691
ethyl N-but-3-enoxycarbonylcarbamate
CID 15307637
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethyl 3-but-3-enoxypropanoate
CID 43174166
N-[(2S)-1-aminopropan-2-yl]-2-but-3-enoxypropanamide;hydrochloride
CID 120506512
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enoxypropanedioate?
The IUPAC name of diethyl 2-but-3-enoxypropanedioate (CID 88610894) is diethyl 2-but-3-enoxypropanedioate.
What is the SMILES notation for diethyl 2-but-3-enoxypropanedioate?
The canonical SMILES for diethyl 2-but-3-enoxypropanedioate is C=CCCOC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enoxypropanedioate?
The InChIKey is YIIMEMMKOLLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-7-8-16-9(10(12)14-5-2)11(13)15-6-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of diethyl 2-but-3-enoxypropanedioate?
diethyl 2-but-3-enoxypropanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enoxypropanedioate is sourced from PubChem (CID 88610894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).