butyl prop-2-enoate

C7H12O2 — CID 8846

IUPACbutyl prop-2-enoate
SMILESC=CC(=O)OCCCC
InChIInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyCQEYYJKEWSMYFG-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About butyl prop-2-enoate

butyl prop-2-enoate (PubChem CID 8846) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is butyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate
PubChem CID8846
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namebutyl prop-2-enoate
SMILESC=CC(=O)OCCCC
InChIInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyCQEYYJKEWSMYFG-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate (CID 8846) is butyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate is C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate?
The InChIKey is CQEYYJKEWSMYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate?
butyl prop-2-enoate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate is sourced from PubChem (CID 8846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).