ethyl 2-oxoheptanoate

C9H16O3 — CID 11745091

IUPACethyl 2-oxoheptanoate
SMILESCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3-7H2,1-2H3
InChIKeyFQBGVMOKNNQVLU-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds6

About ethyl 2-oxoheptanoate

ethyl 2-oxoheptanoate (PubChem CID 11745091) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-oxoheptanoate
PubChem CID11745091
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-oxoheptanoate
SMILESCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3-7H2,1-2H3
InChIKeyFQBGVMOKNNQVLU-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
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'}

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Related Compounds

hexadecyl 2-oxooctanoate
CID 145051782
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
prop-2-enyl 2-oxooctadecanoate
CID 140945960
ethyl 2-diazo-3-oxononanoate
CID 137280982
ethyl 2-methylideneicosanoate
CID 22336431
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
ethyl (E)-2,3-difluorooct-2-enoate
CID 101074943
ethene;ethyl 2-methylideneoctanoate
CID 87556875
ethyl 3-methylidene-2-oxooctanoate
CID 141091200
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
ethyl hexanoate;zirconium(2+)
CID 161370000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxoheptanoate?
The IUPAC name of ethyl 2-oxoheptanoate (CID 11745091) is ethyl 2-oxoheptanoate.
What is the SMILES notation for ethyl 2-oxoheptanoate?
The canonical SMILES for ethyl 2-oxoheptanoate is CCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxoheptanoate?
The InChIKey is FQBGVMOKNNQVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-oxoheptanoate?
ethyl 2-oxoheptanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxoheptanoate is sourced from PubChem (CID 11745091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).