cyclohexane;ethynyl acetate

C10H16O2 — CID 67830514

IUPACcyclohexane;ethynyl acetate
SMILESC#COC(C)=O.C1CCCCC1
InChIInChI=1S/C6H12.C4H4O2/c1-2-4-6-5-3-1;1-3-6-4(2)5/h1-6H2;1H,2H3
InChIKeyFDBXWABTSAPFHE-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.48
Rot. Bonds

About cyclohexane;ethynyl acetate

cyclohexane;ethynyl acetate (PubChem CID 67830514) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cyclohexane;ethynyl acetate.

Molecular Properties

Compound Namecyclohexane;ethynyl acetate
PubChem CID67830514
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecyclohexane;ethynyl acetate
SMILESC#COC(C)=O.C1CCCCC1
InChIInChI=1S/C6H12.C4H4O2/c1-2-4-6-5-3-1;1-3-6-4(2)5/h1-6H2;1H,2H3
InChIKeyFDBXWABTSAPFHE-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethynyl acetate?
The IUPAC name of cyclohexane;ethynyl acetate (CID 67830514) is cyclohexane;ethynyl acetate.
What is the SMILES notation for cyclohexane;ethynyl acetate?
The canonical SMILES for cyclohexane;ethynyl acetate is C#COC(C)=O.C1CCCCC1.
What is the InChIKey of cyclohexane;ethynyl acetate?
The InChIKey is FDBXWABTSAPFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C4H4O2/c1-2-4-6-5-3-1;1-3-6-4(2)5/h1-6H2;1H,2H3.
What are the key properties of cyclohexane;ethynyl acetate?
cyclohexane;ethynyl acetate has a molecular weight of 168.24 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethynyl acetate is sourced from PubChem (CID 67830514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).