methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate

C19H34O3 — CID 21420521

IUPACmethyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate
SMILESCCCCCCC1CCC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-8-11-16-14-15-18(20)17(16)12-9-6-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3
InChIKeyNTYMWOMFWOWPPJ-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.07
Rot. Bonds12

About methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate

methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate (PubChem CID 21420521) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate
PubChem CID21420521
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate
SMILESCCCCCCC1CCC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-8-11-16-14-15-18(20)17(16)12-9-6-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3
InChIKeyNTYMWOMFWOWPPJ-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate?
The IUPAC name of methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate (CID 21420521) is methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate.
What is the SMILES notation for methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate?
The canonical SMILES for methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate is CCCCCCC1CCC(=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate?
The InChIKey is NTYMWOMFWOWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-8-11-16-14-15-18(20)17(16)12-9-6-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3.
What are the key properties of methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate?
methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate has a molecular weight of 310.48 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-hexyl-5-oxocyclopentyl)heptanoate is sourced from PubChem (CID 21420521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).