ethyl 3-oxodec-9-enoate

C12H20O3 — CID 10036105

IUPACethyl 3-oxodec-9-enoate
SMILESC=CCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3H,1,4-10H2,2H3
InChIKeyNRPWAACQXHYXFA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds9

About ethyl 3-oxodec-9-enoate

ethyl 3-oxodec-9-enoate (PubChem CID 10036105) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3-oxodec-9-enoate.

Molecular Properties

Compound Nameethyl 3-oxodec-9-enoate
PubChem CID10036105
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 3-oxodec-9-enoate
SMILESC=CCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3H,1,4-10H2,2H3
InChIKeyNRPWAACQXHYXFA-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl hept-6-enoate
CID 560341
ethyl 3-oxoheptanoate
CID 559036
tricosa-1,22-dien-12-one
CID 86210796
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
3-oxoundec-10-enoic acid
CID 126707830
pentacos-1-en-11-one
CID 21420755
hexadec-15-en-5-one
CID 91482743
tricos-1-en-11-one
CID 146680996
pentadec-14-en-7-one
CID 11528685
deca-1,9-diene;ethyl carbamate
CID 158614970
ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxodec-9-enoate?
The IUPAC name of ethyl 3-oxodec-9-enoate (CID 10036105) is ethyl 3-oxodec-9-enoate.
What is the SMILES notation for ethyl 3-oxodec-9-enoate?
The canonical SMILES for ethyl 3-oxodec-9-enoate is C=CCCCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxodec-9-enoate?
The InChIKey is NRPWAACQXHYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3H,1,4-10H2,2H3.
What are the key properties of ethyl 3-oxodec-9-enoate?
ethyl 3-oxodec-9-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxodec-9-enoate is sourced from PubChem (CID 10036105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).