2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate

C12H18O5 — CID 22608997

IUPAC2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-9(2)12(15)17-7-6-16-11(14)8-10(3)13/h2,4-8H2,1,3H3
InChIKeyLABBDBJJWOMFEE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds8

About 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate

2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate (PubChem CID 22608997) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate.

Molecular Properties

Compound Name2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate
PubChem CID22608997
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-9(2)12(15)17-7-6-16-11(14)8-10(3)13/h2,4-8H2,1,3H3
InChIKeyLABBDBJJWOMFEE-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate 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

2-(Acetoacetoxy)ethyl methacrylate
CID 88855
2-Methacryloylethyl methacrylate
CID 18739125
Methyl Methyacrylate 2-Acetoacetoxyethyl Methacrylate
CID 131728346
1-(2-Methylprop-2-enoyloxy)propan-2-yl 3-oxobutanoate
CID 23437362
2-(2-Methylprop-2-enoyloxy)propyl 3-oxobutanoate
CID 101149887
ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxopentanoate
CID 132224387
ethyl (2E)-3-ethoxy-2-propionylacrylate
CID 10774397
Tert-butyl 2-methylidene-3-oxopentanoate
CID 15091155
Ethyl 3-acetyloxy-2-methylidenepentanoate
CID 11171634
1-O-ethyl 3-O-(2-methoxycarbonyl-4-methylpent-1-en-3-yl) propanedioate
CID 9993375
1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate
CID 10084610
1-O-ethyl 3-O-(2-methoxycarbonylpent-1-en-3-yl) propanedioate
CID 10264475

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate?
The IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate (CID 22608997) is 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate.
What is the SMILES notation for 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate?
The canonical SMILES for 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate is C=C(CCC)C(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate?
The InChIKey is LABBDBJJWOMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-9(2)12(15)17-7-6-16-11(14)8-10(3)13/h2,4-8H2,1,3H3.
What are the key properties of 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate?
2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyloxy)ethyl 2-methylidenepentanoate is sourced from PubChem (CID 22608997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).