hex-4-yn-3-yl cyclopropanecarboxylate

C10H14O2 — CID 531179

IUPAChex-4-yn-3-yl cyclopropanecarboxylate
SMILESCC#CC(CC)OC(=O)C1CC1
InChIInChI=1S/C10H14O2/c1-3-5-9(4-2)12-10(11)8-6-7-8/h8-9H,4,6-7H2,1-2H3
InChIKeyVIHFMWLNZWQDGK-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.74
Rot. Bonds3

About hex-4-yn-3-yl cyclopropanecarboxylate

hex-4-yn-3-yl cyclopropanecarboxylate (PubChem CID 531179) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is hex-4-yn-3-yl cyclopropanecarboxylate.

Molecular Properties

Compound Namehex-4-yn-3-yl cyclopropanecarboxylate
PubChem CID531179
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namehex-4-yn-3-yl cyclopropanecarboxylate
SMILESCC#CC(CC)OC(=O)C1CC1
InChIInChI=1S/C10H14O2/c1-3-5-9(4-2)12-10(11)8-6-7-8/h8-9H,4,6-7H2,1-2H3
InChIKeyVIHFMWLNZWQDGK-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.74
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 hex-4-yn-3-yl cyclopropanecarboxylate?
The IUPAC name of hex-4-yn-3-yl cyclopropanecarboxylate (CID 531179) is hex-4-yn-3-yl cyclopropanecarboxylate.
What is the SMILES notation for hex-4-yn-3-yl cyclopropanecarboxylate?
The canonical SMILES for hex-4-yn-3-yl cyclopropanecarboxylate is CC#CC(CC)OC(=O)C1CC1.
What is the InChIKey of hex-4-yn-3-yl cyclopropanecarboxylate?
The InChIKey is VIHFMWLNZWQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-5-9(4-2)12-10(11)8-6-7-8/h8-9H,4,6-7H2,1-2H3.
What are the key properties of hex-4-yn-3-yl cyclopropanecarboxylate?
hex-4-yn-3-yl cyclopropanecarboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yl cyclopropanecarboxylate is sourced from PubChem (CID 531179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).