methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate

C11H18O3 — CID 15640497

IUPACmethyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate
SMILESCC/C=C(/CC(C)C(C)=O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-6-10(11(13)14-4)7-8(2)9(3)12/h6,8H,5,7H2,1-4H3/b10-6-
InChIKeyDVDSXFPHIMFGJD-POHAHGRESA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate

methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate (PubChem CID 15640497) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate.

Molecular Properties

Compound Namemethyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate
PubChem CID15640497
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate
SMILESCC/C=C(/CC(C)C(C)=O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-6-10(11(13)14-4)7-8(2)9(3)12/h6,8H,5,7H2,1-4H3/b10-6-
InChIKeyDVDSXFPHIMFGJD-POHAHGRESA-N
XLogP2.11
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 ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate?
The IUPAC name of methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate (CID 15640497) is methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate.
What is the SMILES notation for methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate?
The canonical SMILES for methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate is CC/C=C(/CC(C)C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate?
The InChIKey is DVDSXFPHIMFGJD-POHAHGRESA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-10(11(13)14-4)7-8(2)9(3)12/h6,8H,5,7H2,1-4H3/b10-6-.
What are the key properties of methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate?
methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-methyl-5-oxo-2-propylidenehexanoate is sourced from PubChem (CID 15640497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).