[2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate

C16H24O3 — CID 539232

IUPAC[2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate
SMILESC=C(C)C1=C(C(C)(C)CC(CC(C)=O)OC(C)=O)C1
InChIInChI=1S/C16H24O3/c1-10(2)14-8-15(14)16(5,6)9-13(7-11(3)17)19-12(4)18/h13H,1,7-9H2,2-6H3
InChIKeyIGUGLRUEDUDACV-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.59
Rot. Bonds7

About [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate

[2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate (PubChem CID 539232) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate.

Molecular Properties

Compound Name[2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate
PubChem CID539232
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate
SMILESC=C(C)C1=C(C(C)(C)CC(CC(C)=O)OC(C)=O)C1
InChIInChI=1S/C16H24O3/c1-10(2)14-8-15(14)16(5,6)9-13(7-11(3)17)19-12(4)18/h13H,1,7-9H2,2-6H3
InChIKeyIGUGLRUEDUDACV-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethylhexyl linoleoyl stearate
CID 129628078
Tobiraxanthin A1
CID 101183203
Tobiraxanthin A2
CID 101183204
Tobiraxanthin A3
CID 101183205
ethyl (3Z)-1-methyl-8-oxocyclooct-3-ene-1-carboxylate
CID 14175063
[4-Oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate
CID 14711404
Ethyl 1-acetyl-2-butylcycloprop-2-ene-1-carboxylate
CID 85879346
methyl (7E)-4,4,7-trimethyl-3-oxodeca-7,9-dienoate
CID 102280140
Ethyl 2-acetyl-2-butyl-4,9-dimethyl-4,9-decadi-enoate
CID 129823689
Ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate
CID 134853304
ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate
CID 134980467
Methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate
CID 134995391

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate?
The IUPAC name of [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate (CID 539232) is [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate.
What is the SMILES notation for [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate?
The canonical SMILES for [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate is C=C(C)C1=C(C(C)(C)CC(CC(C)=O)OC(C)=O)C1.
What is the InChIKey of [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate?
The InChIKey is IGUGLRUEDUDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)14-8-15(14)16(5,6)9-13(7-11(3)17)19-12(4)18/h13H,1,7-9H2,2-6H3.
What are the key properties of [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate?
[2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-oxo-2-(2-prop-1-en-2-ylcyclopropen-1-yl)heptan-4-yl] acetate is sourced from PubChem (CID 539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).