butyl formate

C5H10O2 — CID 11614

IUPACbutyl formate
SMILESCCCCOC=O
InChIInChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChIKeyNMJJFJNHVMGPGM-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.96
Rot. Bonds4

About butyl formate

butyl formate (PubChem CID 11614) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is butyl formate.

Molecular Properties

Compound Namebutyl formate
PubChem CID11614
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Namebutyl formate
SMILESCCCCOC=O
InChIInChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChIKeyNMJJFJNHVMGPGM-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl formate?
The IUPAC name of butyl formate (CID 11614) is butyl formate.
What is the SMILES notation for butyl formate?
The canonical SMILES for butyl formate is CCCCOC=O.
What is the InChIKey of butyl formate?
The InChIKey is NMJJFJNHVMGPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3.
What are the key properties of butyl formate?
butyl formate has a molecular weight of 102.13 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl formate is sourced from PubChem (CID 11614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).