(3-oxocyclohexen-1-yl) nonanoate

C15H24O3 — CID 91181212

IUPAC(3-oxocyclohexen-1-yl) nonanoate
SMILESCCCCCCCCC(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C15H24O3/c1-2-3-4-5-6-7-11-15(17)18-14-10-8-9-13(16)12-14/h12H,2-11H2,1H3
InChIKeyVTZSFWCTSRVSPG-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.92
Rot. Bonds8

About (3-oxocyclohexen-1-yl) nonanoate

(3-oxocyclohexen-1-yl) nonanoate (PubChem CID 91181212) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) nonanoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) nonanoate
PubChem CID91181212
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3-oxocyclohexen-1-yl) nonanoate
SMILESCCCCCCCCC(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C15H24O3/c1-2-3-4-5-6-7-11-15(17)18-14-10-8-9-13(16)12-14/h12H,2-11H2,1H3
InChIKeyVTZSFWCTSRVSPG-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.92
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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Related Compounds

[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
CID 68818540
N-(3-oxocyclohexen-1-yl)octanamide
CID 53239922
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
cyclohexen-1-yl 6-propoxyhexanoate
CID 134561716

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) nonanoate?
The IUPAC name of (3-oxocyclohexen-1-yl) nonanoate (CID 91181212) is (3-oxocyclohexen-1-yl) nonanoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) nonanoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) nonanoate is CCCCCCCCC(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) nonanoate?
The InChIKey is VTZSFWCTSRVSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-2-3-4-5-6-7-11-15(17)18-14-10-8-9-13(16)12-14/h12H,2-11H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) nonanoate?
(3-oxocyclohexen-1-yl) nonanoate has a molecular weight of 252.35 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) nonanoate is sourced from PubChem (CID 91181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).