(2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate

C13H20O3 — CID 23590318

IUPAC(2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)COC(=O)C(=C)C
InChIInChI=1S/C13H20O3/c1-9(2)12(14)7-6-11(5)8-16-13(15)10(3)4/h11H,1,3,6-8H2,2,4-5H3
InChIKeyPSTOLCOQUJBYDE-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds7

About (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate

(2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate (PubChem CID 23590318) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
PubChem CID23590318
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)COC(=O)C(=C)C
InChIInChI=1S/C13H20O3/c1-9(2)12(14)7-6-11(5)8-16-13(15)10(3)4/h11H,1,3,6-8H2,2,4-5H3
InChIKeyPSTOLCOQUJBYDE-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
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 (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate (CID 23590318) is (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CCC(C)COC(=O)C(=C)C.
What is the InChIKey of (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
The InChIKey is PSTOLCOQUJBYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)12(14)7-6-11(5)8-16-13(15)10(3)4/h11H,1,3,6-8H2,2,4-5H3.
What are the key properties of (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
(2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 23590318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).