butyl 3-methyl-2-oxobut-3-enoate

C9H14O3 — CID 164672373

IUPACbutyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OCCCC
InChIInChI=1S/C9H14O3/c1-4-5-6-12-9(11)8(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyDDDKJARYEAMONB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About butyl 3-methyl-2-oxobut-3-enoate

butyl 3-methyl-2-oxobut-3-enoate (PubChem CID 164672373) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is butyl 3-methyl-2-oxobut-3-enoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-oxobut-3-enoate
PubChem CID164672373
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namebutyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OCCCC
InChIInChI=1S/C9H14O3/c1-4-5-6-12-9(11)8(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyDDDKJARYEAMONB-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-2-oxobut-3-enoate?
The IUPAC name of butyl 3-methyl-2-oxobut-3-enoate (CID 164672373) is butyl 3-methyl-2-oxobut-3-enoate.
What is the SMILES notation for butyl 3-methyl-2-oxobut-3-enoate?
The canonical SMILES for butyl 3-methyl-2-oxobut-3-enoate is C=C(C)C(=O)C(=O)OCCCC.
What is the InChIKey of butyl 3-methyl-2-oxobut-3-enoate?
The InChIKey is DDDKJARYEAMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-6-12-9(11)8(10)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of butyl 3-methyl-2-oxobut-3-enoate?
butyl 3-methyl-2-oxobut-3-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-2-oxobut-3-enoate is sourced from PubChem (CID 164672373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).