(7-methyl-6-oxooct-7-enyl) 2-methylpropanoate

C13H22O3 — CID 58298942

IUPAC(7-methyl-6-oxooct-7-enyl) 2-methylpropanoate
SMILESC=C(C)C(=O)CCCCCOC(=O)C(C)C
InChIInChI=1S/C13H22O3/c1-10(2)12(14)8-6-5-7-9-16-13(15)11(3)4/h11H,1,5-9H2,2-4H3
InChIKeyBUUFUFAYZCGXSZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds8

About (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate

(7-methyl-6-oxooct-7-enyl) 2-methylpropanoate (PubChem CID 58298942) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate.

Molecular Properties

Compound Name(7-methyl-6-oxooct-7-enyl) 2-methylpropanoate
PubChem CID58298942
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(7-methyl-6-oxooct-7-enyl) 2-methylpropanoate
SMILESC=C(C)C(=O)CCCCCOC(=O)C(C)C
InChIInChI=1S/C13H22O3/c1-10(2)12(14)8-6-5-7-9-16-13(15)11(3)4/h11H,1,5-9H2,2-4H3
InChIKeyBUUFUFAYZCGXSZ-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
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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Related Compounds

Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
Ethyl 2-methylenetridecanoate
CID 13661680
Ethyl 6-methylhept-6-enoate
CID 15531704
Ethyl 2-methylidenenonanoate
CID 10703126
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Ethyl 2-methylideneoctanoate
CID 12456491
Ethyl 2-methylidenedecanoate
CID 13191418
3-Methylidene-oxacycloundecan-2-one
CID 14815026
Ethyl 4-methyleneoctanoate
CID 16732679
Ethyl 2-methylideneundecanoate
CID 10561236

Frequently Asked Questions

What is the IUPAC name of (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate?
The IUPAC name of (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate (CID 58298942) is (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate.
What is the SMILES notation for (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate?
The canonical SMILES for (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate is C=C(C)C(=O)CCCCCOC(=O)C(C)C.
What is the InChIKey of (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate?
The InChIKey is BUUFUFAYZCGXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)12(14)8-6-5-7-9-16-13(15)11(3)4/h11H,1,5-9H2,2-4H3.
What are the key properties of (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate?
(7-methyl-6-oxooct-7-enyl) 2-methylpropanoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-6-oxooct-7-enyl) 2-methylpropanoate is sourced from PubChem (CID 58298942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).