methyl 3-oxo-4-prop-2-enylhept-6-enoate

C11H16O3 — CID 11298522

IUPACmethyl 3-oxo-4-prop-2-enylhept-6-enoate
SMILESC=CCC(CC=C)C(=O)CC(=O)OC
InChIInChI=1S/C11H16O3/c1-4-6-9(7-5-2)10(12)8-11(13)14-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyYBIVBWGJZQVUED-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-oxo-4-prop-2-enylhept-6-enoate

methyl 3-oxo-4-prop-2-enylhept-6-enoate (PubChem CID 11298522) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-oxo-4-prop-2-enylhept-6-enoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-prop-2-enylhept-6-enoate
PubChem CID11298522
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-oxo-4-prop-2-enylhept-6-enoate
SMILESC=CCC(CC=C)C(=O)CC(=O)OC
InChIInChI=1S/C11H16O3/c1-4-6-9(7-5-2)10(12)8-11(13)14-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyYBIVBWGJZQVUED-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-prop-2-enylhept-6-enoate?
The IUPAC name of methyl 3-oxo-4-prop-2-enylhept-6-enoate (CID 11298522) is methyl 3-oxo-4-prop-2-enylhept-6-enoate.
What is the SMILES notation for methyl 3-oxo-4-prop-2-enylhept-6-enoate?
The canonical SMILES for methyl 3-oxo-4-prop-2-enylhept-6-enoate is C=CCC(CC=C)C(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxo-4-prop-2-enylhept-6-enoate?
The InChIKey is YBIVBWGJZQVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-6-9(7-5-2)10(12)8-11(13)14-3/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of methyl 3-oxo-4-prop-2-enylhept-6-enoate?
methyl 3-oxo-4-prop-2-enylhept-6-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-prop-2-enylhept-6-enoate is sourced from PubChem (CID 11298522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).