butyl 2-prop-2-enoxybutanoate

C11H20O3 — CID 19076133

IUPACbutyl 2-prop-2-enoxybutanoate
SMILESC=CCOC(CC)C(=O)OCCCC
InChIInChI=1S/C11H20O3/c1-4-7-9-14-11(12)10(6-3)13-8-5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeyPQQKXOQLFQZHOO-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds8

About butyl 2-prop-2-enoxybutanoate

butyl 2-prop-2-enoxybutanoate (PubChem CID 19076133) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butyl 2-prop-2-enoxybutanoate.

Molecular Properties

Compound Namebutyl 2-prop-2-enoxybutanoate
PubChem CID19076133
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutyl 2-prop-2-enoxybutanoate
SMILESC=CCOC(CC)C(=O)OCCCC
InChIInChI=1S/C11H20O3/c1-4-7-9-14-11(12)10(6-3)13-8-5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeyPQQKXOQLFQZHOO-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
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-prop-2-enoxybutanoate?
The IUPAC name of butyl 2-prop-2-enoxybutanoate (CID 19076133) is butyl 2-prop-2-enoxybutanoate.
What is the SMILES notation for butyl 2-prop-2-enoxybutanoate?
The canonical SMILES for butyl 2-prop-2-enoxybutanoate is C=CCOC(CC)C(=O)OCCCC.
What is the InChIKey of butyl 2-prop-2-enoxybutanoate?
The InChIKey is PQQKXOQLFQZHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-7-9-14-11(12)10(6-3)13-8-5-2/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of butyl 2-prop-2-enoxybutanoate?
butyl 2-prop-2-enoxybutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-prop-2-enoxybutanoate is sourced from PubChem (CID 19076133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).