cyclohexyl 3,5-dioxoheptanoate

C13H20O4 — CID 139634399

IUPACcyclohexyl 3,5-dioxoheptanoate
SMILESCCC(=O)CC(=O)CC(=O)OC1CCCCC1
InChIInChI=1S/C13H20O4/c1-2-10(14)8-11(15)9-13(16)17-12-6-4-3-5-7-12/h12H,2-9H2,1H3
InChIKeyKBGPKXDKJLYBJH-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.19
Rot. Bonds6

About cyclohexyl 3,5-dioxoheptanoate

cyclohexyl 3,5-dioxoheptanoate (PubChem CID 139634399) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is cyclohexyl 3,5-dioxoheptanoate.

Molecular Properties

Compound Namecyclohexyl 3,5-dioxoheptanoate
PubChem CID139634399
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namecyclohexyl 3,5-dioxoheptanoate
SMILESCCC(=O)CC(=O)CC(=O)OC1CCCCC1
InChIInChI=1S/C13H20O4/c1-2-10(14)8-11(15)9-13(16)17-12-6-4-3-5-7-12/h12H,2-9H2,1H3
InChIKeyKBGPKXDKJLYBJH-UHFFFAOYSA-N
XLogP2.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.19
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

cyclohexyl propanoate;dihydrochloride
CID 172803130
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
acetamide;cyclopentyl propanoate
CID 143322096
copper;cyclohexyl butanoate
CID 67654151
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
dicyclononyl carbonate
CID 139618210
dicyclohexyl pentanedioate
CID 15593941
cyclohexyl N-ethylcarbamate
CID 22978796
cyclododecyl 2-methylidenebutanoate
CID 57244431

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,5-dioxoheptanoate?
The IUPAC name of cyclohexyl 3,5-dioxoheptanoate (CID 139634399) is cyclohexyl 3,5-dioxoheptanoate.
What is the SMILES notation for cyclohexyl 3,5-dioxoheptanoate?
The canonical SMILES for cyclohexyl 3,5-dioxoheptanoate is CCC(=O)CC(=O)CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3,5-dioxoheptanoate?
The InChIKey is KBGPKXDKJLYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-10(14)8-11(15)9-13(16)17-12-6-4-3-5-7-12/h12H,2-9H2,1H3.
What are the key properties of cyclohexyl 3,5-dioxoheptanoate?
cyclohexyl 3,5-dioxoheptanoate has a molecular weight of 240.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,5-dioxoheptanoate is sourced from PubChem (CID 139634399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).