butyl 2-but-3-en-2-yloxyacetate

C10H18O3 — CID 13005702

IUPACbutyl 2-but-3-en-2-yloxyacetate
SMILESC=CC(C)OCC(=O)OCCCC
InChIInChI=1S/C10H18O3/c1-4-6-7-12-10(11)8-13-9(3)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyCSOBMYSMZNWLAH-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds7

About butyl 2-but-3-en-2-yloxyacetate

butyl 2-but-3-en-2-yloxyacetate (PubChem CID 13005702) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is butyl 2-but-3-en-2-yloxyacetate.

Molecular Properties

Compound Namebutyl 2-but-3-en-2-yloxyacetate
PubChem CID13005702
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namebutyl 2-but-3-en-2-yloxyacetate
SMILESC=CC(C)OCC(=O)OCCCC
InChIInChI=1S/C10H18O3/c1-4-6-7-12-10(11)8-13-9(3)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyCSOBMYSMZNWLAH-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-but-3-en-2-yloxyacetate?
The IUPAC name of butyl 2-but-3-en-2-yloxyacetate (CID 13005702) is butyl 2-but-3-en-2-yloxyacetate.
What is the SMILES notation for butyl 2-but-3-en-2-yloxyacetate?
The canonical SMILES for butyl 2-but-3-en-2-yloxyacetate is C=CC(C)OCC(=O)OCCCC.
What is the InChIKey of butyl 2-but-3-en-2-yloxyacetate?
The InChIKey is CSOBMYSMZNWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-7-12-10(11)8-13-9(3)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of butyl 2-but-3-en-2-yloxyacetate?
butyl 2-but-3-en-2-yloxyacetate has a molecular weight of 186.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-but-3-en-2-yloxyacetate is sourced from PubChem (CID 13005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).