propan-1-ol;propyl formate

C7H16O3 — CID 19366236

IUPACpropan-1-ol;propyl formate
SMILESCCCO.CCCOC=O
InChIInChI=1S/C4H8O2.C3H8O/c1-2-3-6-4-5;1-2-3-4/h4H,2-3H2,1H3;4H,2-3H2,1H3
InChIKeyRFDHQTQEEPMUFY-UHFFFAOYSA-N
MW148.20 g/mol
LogP0.96
Rot. Bonds4

About propan-1-ol;propyl formate

propan-1-ol;propyl formate (PubChem CID 19366236) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is propan-1-ol;propyl formate.

Molecular Properties

Compound Namepropan-1-ol;propyl formate
PubChem CID19366236
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Namepropan-1-ol;propyl formate
SMILESCCCO.CCCOC=O
InChIInChI=1S/C4H8O2.C3H8O/c1-2-3-6-4-5;1-2-3-4/h4H,2-3H2,1H3;4H,2-3H2,1H3
InChIKeyRFDHQTQEEPMUFY-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;propan-1-ol
CID 87192907
ethane-1,2-diol;formic acid;1-propoxypropane
CID 87831538
2-(2-hydroxyethoxy)ethyl formate
CID 23448310
hexacosyl formate
CID 87446465
benzene;butyl formate;formic acid
CID 174830214
bis(2-formyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 59861691
potassium;hydride;pentyl formate
CID 173073840
decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
ethyl formate;methanol
CID 87496134
4-hydroxyoctyl formate
CID 134918328
3-(2-hydroxyethoxy)butyl formate
CID 88906039

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;propyl formate?
The IUPAC name of propan-1-ol;propyl formate (CID 19366236) is propan-1-ol;propyl formate.
What is the SMILES notation for propan-1-ol;propyl formate?
The canonical SMILES for propan-1-ol;propyl formate is CCCO.CCCOC=O.
What is the InChIKey of propan-1-ol;propyl formate?
The InChIKey is RFDHQTQEEPMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H8O/c1-2-3-6-4-5;1-2-3-4/h4H,2-3H2,1H3;4H,2-3H2,1H3.
What are the key properties of propan-1-ol;propyl formate?
propan-1-ol;propyl formate has a molecular weight of 148.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;propyl formate is sourced from PubChem (CID 19366236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).