butyl but-3-enoate

C8H14O2 — CID 528701

IUPACbutyl but-3-enoate
SMILESC=CCC(=O)OCCCC
InChIInChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyIMTBHSQAGDZTQC-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About butyl but-3-enoate

butyl but-3-enoate (PubChem CID 528701) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is butyl but-3-enoate.

Molecular Properties

Compound Namebutyl but-3-enoate
PubChem CID528701
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namebutyl but-3-enoate
SMILESC=CCC(=O)OCCCC
InChIInChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyIMTBHSQAGDZTQC-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 but-3-enoate?
The IUPAC name of butyl but-3-enoate (CID 528701) is butyl but-3-enoate.
What is the SMILES notation for butyl but-3-enoate?
The canonical SMILES for butyl but-3-enoate is C=CCC(=O)OCCCC.
What is the InChIKey of butyl but-3-enoate?
The InChIKey is IMTBHSQAGDZTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of butyl but-3-enoate?
butyl but-3-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl but-3-enoate is sourced from PubChem (CID 528701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).