cyclooct-4-yn-1-yl 4-oxobutanoate

C12H16O3 — CID 88899017

IUPACcyclooct-4-yn-1-yl 4-oxobutanoate
SMILESO=CCCC(=O)OC1CCC#CCCC1
InChIInChI=1S/C12H16O3/c13-10-6-9-12(14)15-11-7-4-2-1-3-5-8-11/h10-11H,2,4-9H2
InChIKeyXQWVAVPPWVGCMZ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds4

About cyclooct-4-yn-1-yl 4-oxobutanoate

cyclooct-4-yn-1-yl 4-oxobutanoate (PubChem CID 88899017) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is cyclooct-4-yn-1-yl 4-oxobutanoate.

Molecular Properties

Compound Namecyclooct-4-yn-1-yl 4-oxobutanoate
PubChem CID88899017
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namecyclooct-4-yn-1-yl 4-oxobutanoate
SMILESO=CCCC(=O)OC1CCC#CCCC1
InChIInChI=1S/C12H16O3/c13-10-6-9-12(14)15-11-7-4-2-1-3-5-8-11/h10-11H,2,4-9H2
InChIKeyXQWVAVPPWVGCMZ-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dicyclohexyl pentanedioate
CID 15593941
6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid
CID 66772643
cyclobutyl 4-bromobutanoate
CID 591081
cyclopentyl 3-(dimethylamino)propanoate
CID 143992011
cyclopentyl 3-cyclopentylpropanoate
CID 534685
(4-hydroxycyclohexyl) pent-4-enoate
CID 139491509
copper;cyclohexyl butanoate
CID 67654151
cyclopentyl 6-bromohexanoate
CID 550489
cyclopentadecyl 8-bromooctanoate
CID 171623648
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclopentyl 3-(cyclopropylamino)propanoate
CID 61278609
strontium;cyclohexyl butanoate;hydride
CID 173148532

Frequently Asked Questions

What is the IUPAC name of cyclooct-4-yn-1-yl 4-oxobutanoate?
The IUPAC name of cyclooct-4-yn-1-yl 4-oxobutanoate (CID 88899017) is cyclooct-4-yn-1-yl 4-oxobutanoate.
What is the SMILES notation for cyclooct-4-yn-1-yl 4-oxobutanoate?
The canonical SMILES for cyclooct-4-yn-1-yl 4-oxobutanoate is O=CCCC(=O)OC1CCC#CCCC1.
What is the InChIKey of cyclooct-4-yn-1-yl 4-oxobutanoate?
The InChIKey is XQWVAVPPWVGCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-6-9-12(14)15-11-7-4-2-1-3-5-8-11/h10-11H,2,4-9H2.
What are the key properties of cyclooct-4-yn-1-yl 4-oxobutanoate?
cyclooct-4-yn-1-yl 4-oxobutanoate has a molecular weight of 208.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooct-4-yn-1-yl 4-oxobutanoate is sourced from PubChem (CID 88899017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).