methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate

C11H18O3 — CID 90472497

IUPACmethyl (E)-6-oxo-3-propan-2-ylhept-4-enoate
SMILESCOC(=O)CC(/C=C/C(C)=O)C(C)C
InChIInChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h5-6,8,10H,7H2,1-4H3/b6-5+
InChIKeyADDQOSZTHBJLDK-AATRIKPKSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds5

About methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate

methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate (PubChem CID 90472497) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-oxo-3-propan-2-ylhept-4-enoate
PubChem CID90472497
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-6-oxo-3-propan-2-ylhept-4-enoate
SMILESCOC(=O)CC(/C=C/C(C)=O)C(C)C
InChIInChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h5-6,8,10H,7H2,1-4H3/b6-5+
InChIKeyADDQOSZTHBJLDK-AATRIKPKSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-3-propan-2-ylpent-4-enoate
CID 171036575
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methyl 3-(3-methylbut-2-enylsulfanyl)butanoate
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methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
methyl 3-methyl-5-oxohexanoate
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(E)-5-methoxy-6,7-dimethyloct-3-en-2-one
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acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate
CID 89299376
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate?
The IUPAC name of methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate (CID 90472497) is methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate.
What is the SMILES notation for methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate?
The canonical SMILES for methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate is COC(=O)CC(/C=C/C(C)=O)C(C)C.
What is the InChIKey of methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate?
The InChIKey is ADDQOSZTHBJLDK-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h5-6,8,10H,7H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate?
methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate is sourced from PubChem (CID 90472497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).