acetyl 9-oxononanoate

C11H18O4 — CID 174949350

IUPACacetyl 9-oxononanoate
SMILESCC(=O)OC(=O)CCCCCCCC=O
InChIInChI=1S/C11H18O4/c1-10(13)15-11(14)8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3
InChIKeyCIUBQENNDKBKDX-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.01
Rot. Bonds8

About acetyl 9-oxononanoate

acetyl 9-oxononanoate (PubChem CID 174949350) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is acetyl 9-oxononanoate.

Molecular Properties

Compound Nameacetyl 9-oxononanoate
PubChem CID174949350
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameacetyl 9-oxononanoate
SMILESCC(=O)OC(=O)CCCCCCCC=O
InChIInChI=1S/C11H18O4/c1-10(13)15-11(14)8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3
InChIKeyCIUBQENNDKBKDX-UHFFFAOYSA-N
XLogP2.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(6-oxohexanoyl) dodecanedioate
CID 57274603
bis(6-oxohexanoyl) hexanedioate
CID 166709220
bis(5-oxopentanoyl) decanedioate
CID 175084020
nonanoyl 9-oxononanoate
CID 134607254
acetyl (Z)-octadec-9-enoate
CID 11174744
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
amino 12-oxododecanoate
CID 57157171
acetyl dodecanoate;azane
CID 174531393
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
ethyl 20-oxoicosanoate;methanol
CID 177225570

Frequently Asked Questions

What is the IUPAC name of acetyl 9-oxononanoate?
The IUPAC name of acetyl 9-oxononanoate (CID 174949350) is acetyl 9-oxononanoate.
What is the SMILES notation for acetyl 9-oxononanoate?
The canonical SMILES for acetyl 9-oxononanoate is CC(=O)OC(=O)CCCCCCCC=O.
What is the InChIKey of acetyl 9-oxononanoate?
The InChIKey is CIUBQENNDKBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-10(13)15-11(14)8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3.
What are the key properties of acetyl 9-oxononanoate?
acetyl 9-oxononanoate has a molecular weight of 214.26 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 9-oxononanoate is sourced from PubChem (CID 174949350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).