4,6-dioxononan-5-yl acetate

C11H18O4 — CID 87584146

IUPAC4,6-dioxononan-5-yl acetate
SMILESCCCC(=O)C(OC(C)=O)C(=O)CCC
InChIInChI=1S/C11H18O4/c1-4-6-9(13)11(15-8(3)12)10(14)7-5-2/h11H,4-7H2,1-3H3
InChIKeyFJOKYVPGWKVVMN-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.66
Rot. Bonds7

About 4,6-dioxononan-5-yl acetate

4,6-dioxononan-5-yl acetate (PubChem CID 87584146) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4,6-dioxononan-5-yl acetate.

Molecular Properties

Compound Name4,6-dioxononan-5-yl acetate
PubChem CID87584146
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4,6-dioxononan-5-yl acetate
SMILESCCCC(=O)C(OC(C)=O)C(=O)CCC
InChIInChI=1S/C11H18O4/c1-4-6-9(13)11(15-8(3)12)10(14)7-5-2/h11H,4-7H2,1-3H3
InChIKeyFJOKYVPGWKVVMN-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl 4-acetyl-5-oxooctanoate
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CID 173079195
CID 173079195
3-hydroxyheptane-2,4-dione
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(313C)heptan-4-yl acetate
CID 117065532
(3R)-3-bromoheptan-4-one
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butanoyl 2-acetyl-3-oxohexanoate
CID 57057511
[(2S)-3-oxopentadecan-2-yl] acetate
CID 101242684
propane;propan-2-yl acetate
CID 23325886
diethyl 2-butanoylpropanedioate
CID 13467795
3,4-dimethyloctane-2,5-dione
CID 59801697
1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
CID 91315702
diethyl 2-acetyloxy-3-methylidenebutanedioate
CID 86097549

Frequently Asked Questions

What is the IUPAC name of 4,6-dioxononan-5-yl acetate?
The IUPAC name of 4,6-dioxononan-5-yl acetate (CID 87584146) is 4,6-dioxononan-5-yl acetate.
What is the SMILES notation for 4,6-dioxononan-5-yl acetate?
The canonical SMILES for 4,6-dioxononan-5-yl acetate is CCCC(=O)C(OC(C)=O)C(=O)CCC.
What is the InChIKey of 4,6-dioxononan-5-yl acetate?
The InChIKey is FJOKYVPGWKVVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-9(13)11(15-8(3)12)10(14)7-5-2/h11H,4-7H2,1-3H3.
What are the key properties of 4,6-dioxononan-5-yl acetate?
4,6-dioxononan-5-yl acetate has a molecular weight of 214.26 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxononan-5-yl acetate is sourced from PubChem (CID 87584146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).