pent-3-ynyl 2-methylpropanoate

C9H14O2 — CID 88800531

IUPACpent-3-ynyl 2-methylpropanoate
SMILESCC#CCCOC(=O)C(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,6-7H2,1-3H3
InChIKeyRMZVZPJVDMOIRS-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds3

About pent-3-ynyl 2-methylpropanoate

pent-3-ynyl 2-methylpropanoate (PubChem CID 88800531) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is pent-3-ynyl 2-methylpropanoate.

Molecular Properties

Compound Namepent-3-ynyl 2-methylpropanoate
PubChem CID88800531
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namepent-3-ynyl 2-methylpropanoate
SMILESCC#CCCOC(=O)C(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,6-7H2,1-3H3
InChIKeyRMZVZPJVDMOIRS-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-3-ynyl 2-methylpropanoate?
The IUPAC name of pent-3-ynyl 2-methylpropanoate (CID 88800531) is pent-3-ynyl 2-methylpropanoate.
What is the SMILES notation for pent-3-ynyl 2-methylpropanoate?
The canonical SMILES for pent-3-ynyl 2-methylpropanoate is CC#CCCOC(=O)C(C)C.
What is the InChIKey of pent-3-ynyl 2-methylpropanoate?
The InChIKey is RMZVZPJVDMOIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,6-7H2,1-3H3.
What are the key properties of pent-3-ynyl 2-methylpropanoate?
pent-3-ynyl 2-methylpropanoate has a molecular weight of 154.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-ynyl 2-methylpropanoate is sourced from PubChem (CID 88800531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).