benzyl 2-oxonon-8-enoate

C16H20O3 — CID 150291557

IUPACbenzyl 2-oxonon-8-enoate
SMILESC=CCCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O3/c1-2-3-4-5-9-12-15(17)16(18)19-13-14-10-7-6-8-11-14/h2,6-8,10-11H,1,3-5,9,12-13H2
InChIKeyGHRSAPPNHFLFFW-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.44
Rot. Bonds9

About benzyl 2-oxonon-8-enoate

benzyl 2-oxonon-8-enoate (PubChem CID 150291557) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is benzyl 2-oxonon-8-enoate.

Molecular Properties

Compound Namebenzyl 2-oxonon-8-enoate
PubChem CID150291557
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namebenzyl 2-oxonon-8-enoate
SMILESC=CCCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O3/c1-2-3-4-5-9-12-15(17)16(18)19-13-14-10-7-6-8-11-14/h2,6-8,10-11H,1,3-5,9,12-13H2
InChIKeyGHRSAPPNHFLFFW-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 2-oxodecanoate
CID 18370296
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
benzyl carbamate;pent-4-en-1-ol
CID 155699875
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
CID 71770260
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
pyridin-3-ylmethyl dec-9-enoate
CID 91700049

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxonon-8-enoate?
The IUPAC name of benzyl 2-oxonon-8-enoate (CID 150291557) is benzyl 2-oxonon-8-enoate.
What is the SMILES notation for benzyl 2-oxonon-8-enoate?
The canonical SMILES for benzyl 2-oxonon-8-enoate is C=CCCCCCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-oxonon-8-enoate?
The InChIKey is GHRSAPPNHFLFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-3-4-5-9-12-15(17)16(18)19-13-14-10-7-6-8-11-14/h2,6-8,10-11H,1,3-5,9,12-13H2.
What are the key properties of benzyl 2-oxonon-8-enoate?
benzyl 2-oxonon-8-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxonon-8-enoate is sourced from PubChem (CID 150291557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).