butanoyl 2-methylidenebutanoate

C9H14O3 — CID 170553268

IUPACbutanoyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(=O)CCC
InChIInChI=1S/C9H14O3/c1-4-6-8(10)12-9(11)7(3)5-2/h3-6H2,1-2H3
InChIKeyWBKNCSAXBLOHAK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.82
Rot. Bonds4

About butanoyl 2-methylidenebutanoate

butanoyl 2-methylidenebutanoate (PubChem CID 170553268) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is butanoyl 2-methylidenebutanoate.

Molecular Properties

Compound Namebutanoyl 2-methylidenebutanoate
PubChem CID170553268
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namebutanoyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(=O)CCC
InChIInChI=1S/C9H14O3/c1-4-6-8(10)12-9(11)7(3)5-2/h3-6H2,1-2H3
InChIKeyWBKNCSAXBLOHAK-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidenebutanoyl hexanoate
CID 170553274
2-methylprop-2-enoyl butanoate
CID 19018301
2-methylprop-2-enoyl butanoate;zirconium
CID 87105460
dibutanoyl butanedioate
CID 88643975
sodium;butanoyl butanoate;hydride
CID 173362700
CID 173079195
CID 173079195
2-methylprop-2-enoyl pentanoate;zinc
CID 174879847
4-methylideneheptan-3-one
CID 13485259
3-aminopropanoyl butanoate
CID 175598137
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259

Frequently Asked Questions

What is the IUPAC name of butanoyl 2-methylidenebutanoate?
The IUPAC name of butanoyl 2-methylidenebutanoate (CID 170553268) is butanoyl 2-methylidenebutanoate.
What is the SMILES notation for butanoyl 2-methylidenebutanoate?
The canonical SMILES for butanoyl 2-methylidenebutanoate is C=C(CC)C(=O)OC(=O)CCC.
What is the InChIKey of butanoyl 2-methylidenebutanoate?
The InChIKey is WBKNCSAXBLOHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-8(10)12-9(11)7(3)5-2/h3-6H2,1-2H3.
What are the key properties of butanoyl 2-methylidenebutanoate?
butanoyl 2-methylidenebutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2-methylidenebutanoate is sourced from PubChem (CID 170553268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).