(6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate

C12H18O3 — CID 54114831

IUPAC(6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)OC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-8(2)11(13)7-6-10(5)15-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3
InChIKeyNJPWBWUEPKGJSE-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds6

About (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate

(6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate (PubChem CID 54114831) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
PubChem CID54114831
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)OC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-8(2)11(13)7-6-10(5)15-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3
InChIKeyNJPWBWUEPKGJSE-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-3-methylene-dihydro-furan-2-one
CID 10725353
2(3H)-Furanone, dihydro-3-methylene-5-pentyl-
CID 10583238
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
3-Acetoxy-2-methylenehexanoic acid methyl ester
CID 10330402
2(3H)-Furanone, dihydro-3-methylene-5-propyl-
CID 10773065
2(3H)-Furanone, 5-hexyldihydro-3-methylene-
CID 10856134
2-Methylene-5-oxo-hexanoic acid ethyl ester
CID 10442117
Butanoic acid, 2-methylene-, hexyl ester
CID 10355061
Ethyl 2-methylidenenonanoate
CID 10703126
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Ethyl 2-methylideneoctanoate
CID 12456491
Butyl-Menge Butylacrylat
CID 12684707

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate (CID 54114831) is (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)CCC(C)OC(=O)C(=C)C.
What is the InChIKey of (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is NJPWBWUEPKGJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)11(13)7-6-10(5)15-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3.
What are the key properties of (6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate?
(6-methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 6 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-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 54114831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).