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

C14H24O3 — CID 58175802

IUPAC(7-methyl-6-oxooct-7-enyl) 2-methylbutanoate
SMILESC=C(C)C(=O)CCCCCOC(=O)C(C)CC
InChIInChI=1S/C14H24O3/c1-5-12(4)14(16)17-10-8-6-7-9-13(15)11(2)3/h12H,2,5-10H2,1,3-4H3
InChIKeyYNRCVGLOXZXUFG-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds9

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

(7-methyl-6-oxooct-7-enyl) 2-methylbutanoate (PubChem CID 58175802) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name(7-methyl-6-oxooct-7-enyl) 2-methylbutanoate
PubChem CID58175802
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(7-methyl-6-oxooct-7-enyl) 2-methylbutanoate
SMILESC=C(C)C(=O)CCCCCOC(=O)C(C)CC
InChIInChI=1S/C14H24O3/c1-5-12(4)14(16)17-10-8-6-7-9-13(15)11(2)3/h12H,2,5-10H2,1,3-4H3
InChIKeyYNRCVGLOXZXUFG-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
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

Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
Ethyl 2-methylidenenonanoate
CID 10703126
Ethyl 2-methylideneoctanoate
CID 12456491
Ethyl 2-methylidenedecanoate
CID 13191418
Ethyl 4-methyleneoctanoate
CID 16732679
Ethyl 2-methylideneundecanoate
CID 10561236
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
Ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
Methyl (3s)-6-oxo-3-(prop-1-en-2-yl)heptanoate
CID 15252611
(6-Methylidene-9-oxodecyl) acetate
CID 102259507
3-Methylbutyl 9-decenoate
CID 129719929

Frequently Asked Questions

What is the IUPAC name of (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate?
The IUPAC name of (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate (CID 58175802) is (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate.
What is the SMILES notation for (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate?
The canonical SMILES for (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate is C=C(C)C(=O)CCCCCOC(=O)C(C)CC.
What is the InChIKey of (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate?
The InChIKey is YNRCVGLOXZXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-12(4)14(16)17-10-8-6-7-9-13(15)11(2)3/h12H,2,5-10H2,1,3-4H3.
What are the key properties of (7-methyl-6-oxooct-7-enyl) 2-methylbutanoate?
(7-methyl-6-oxooct-7-enyl) 2-methylbutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 9 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-methylbutanoate is sourced from PubChem (CID 58175802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).