(6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate

C12H18O3 — CID 20766163

IUPAC(6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-9(2)11(13)7-5-6-8-15-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyLATCOQVPBDGUTK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds7

About (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate

(6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate (PubChem CID 20766163) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
PubChem CID20766163
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-9(2)11(13)7-5-6-8-15-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyLATCOQVPBDGUTK-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
The IUPAC name of (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate (CID 20766163) is (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CCCCOC(=O)C(=C)C.
What is the InChIKey of (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
The InChIKey is LATCOQVPBDGUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)11(13)7-5-6-8-15-12(14)10(3)4/h1,3,5-8H2,2,4H3.
What are the key properties of (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate?
(6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 20766163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).