butyl propanoate

C7H14O2 — CID 11529

IUPACbutyl propanoate
SMILESCCCCOC(=O)CC
InChIInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
InChIKeyBTMVHUNTONAYDX-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.74
Rot. Bonds4

About butyl propanoate

butyl propanoate (PubChem CID 11529) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is butyl propanoate.

Molecular Properties

Compound Namebutyl propanoate
PubChem CID11529
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namebutyl propanoate
SMILESCCCCOC(=O)CC
InChIInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
InChIKeyBTMVHUNTONAYDX-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl propanoate?
The IUPAC name of butyl propanoate (CID 11529) is butyl propanoate.
What is the SMILES notation for butyl propanoate?
The canonical SMILES for butyl propanoate is CCCCOC(=O)CC.
What is the InChIKey of butyl propanoate?
The InChIKey is BTMVHUNTONAYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3.
What are the key properties of butyl propanoate?
butyl propanoate has a molecular weight of 130.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl propanoate is sourced from PubChem (CID 11529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).