(3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate

C15H24O3 — CID 59942550

IUPAC(3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)C(C)(C)C(=O)C(=C)C
InChIInChI=1S/C15H24O3/c1-9(2)13(16)15(7,8)11(5)12(6)18-14(17)10(3)4/h11-12H,1,3H2,2,4-8H3
InChIKeyGTUOFZGDAWSWAM-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.30
Rot. Bonds6

About (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate

(3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate (PubChem CID 59942550) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
PubChem CID59942550
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)C(C)(C)C(=O)C(=C)C
InChIInChI=1S/C15H24O3/c1-9(2)13(16)15(7,8)11(5)12(6)18-14(17)10(3)4/h11-12H,1,3H2,2,4-8H3
InChIKeyGTUOFZGDAWSWAM-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.30
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 (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate (CID 59942550) is (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)C(C)(C)C(=O)C(=C)C.
What is the InChIKey of (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is GTUOFZGDAWSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)13(16)15(7,8)11(5)12(6)18-14(17)10(3)4/h11-12H,1,3H2,2,4-8H3.
What are the key properties of (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
(3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4,6-tetramethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 59942550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).