methyl 3-oxo-2-prop-2-enylheptanoate

C11H18O3 — CID 178069836

IUPACmethyl 3-oxo-2-prop-2-enylheptanoate
SMILESC=CCC(C(=O)CCCC)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-6-8-10(12)9(7-5-2)11(13)14-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyIOSCCKKRSXTAJV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds7

About methyl 3-oxo-2-prop-2-enylheptanoate

methyl 3-oxo-2-prop-2-enylheptanoate (PubChem CID 178069836) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 3-oxo-2-prop-2-enylheptanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-prop-2-enylheptanoate
PubChem CID178069836
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 3-oxo-2-prop-2-enylheptanoate
SMILESC=CCC(C(=O)CCCC)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-6-8-10(12)9(7-5-2)11(13)14-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyIOSCCKKRSXTAJV-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-oxo-2-prop-2-enylheptanoate?
The IUPAC name of methyl 3-oxo-2-prop-2-enylheptanoate (CID 178069836) is methyl 3-oxo-2-prop-2-enylheptanoate.
What is the SMILES notation for methyl 3-oxo-2-prop-2-enylheptanoate?
The canonical SMILES for methyl 3-oxo-2-prop-2-enylheptanoate is C=CCC(C(=O)CCCC)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-prop-2-enylheptanoate?
The InChIKey is IOSCCKKRSXTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-8-10(12)9(7-5-2)11(13)14-3/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of methyl 3-oxo-2-prop-2-enylheptanoate?
methyl 3-oxo-2-prop-2-enylheptanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-prop-2-enylheptanoate is sourced from PubChem (CID 178069836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).