methyl 2-but-3-enyl-3-oxooctanoate

C13H22O3 — CID 101432313

IUPACmethyl 2-but-3-enyl-3-oxooctanoate
SMILESC=CCCC(C(=O)CCCCC)C(=O)OC
InChIInChI=1S/C13H22O3/c1-4-6-8-10-12(14)11(9-7-5-2)13(15)16-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyQACPCGXYQJCGSZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds9

About methyl 2-but-3-enyl-3-oxooctanoate

methyl 2-but-3-enyl-3-oxooctanoate (PubChem CID 101432313) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-but-3-enyl-3-oxooctanoate.

Molecular Properties

Compound Namemethyl 2-but-3-enyl-3-oxooctanoate
PubChem CID101432313
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-but-3-enyl-3-oxooctanoate
SMILESC=CCCC(C(=O)CCCCC)C(=O)OC
InChIInChI=1S/C13H22O3/c1-4-6-8-10-12(14)11(9-7-5-2)13(15)16-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyQACPCGXYQJCGSZ-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
7-Octenoic acid, 3-oxo-, methyl ester
CID 11344242
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate
CID 14740118
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
Methyl 5-methylidene-2-oxocyclohexane-1-carboxylate
CID 10866728
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Methyl 2-methyl-3-oxohept-6-enoate
CID 11147973
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928

Frequently Asked Questions

What is the IUPAC name of methyl 2-but-3-enyl-3-oxooctanoate?
The IUPAC name of methyl 2-but-3-enyl-3-oxooctanoate (CID 101432313) is methyl 2-but-3-enyl-3-oxooctanoate.
What is the SMILES notation for methyl 2-but-3-enyl-3-oxooctanoate?
The canonical SMILES for methyl 2-but-3-enyl-3-oxooctanoate is C=CCCC(C(=O)CCCCC)C(=O)OC.
What is the InChIKey of methyl 2-but-3-enyl-3-oxooctanoate?
The InChIKey is QACPCGXYQJCGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-8-10-12(14)11(9-7-5-2)13(15)16-3/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of methyl 2-but-3-enyl-3-oxooctanoate?
methyl 2-but-3-enyl-3-oxooctanoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-3-enyl-3-oxooctanoate is sourced from PubChem (CID 101432313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).