pentyl propanoate;hydrofluoride

C8H17FO2 — CID 174645674

IUPACpentyl propanoate;hydrofluoride
SMILESCCCCCOC(=O)CC.F
InChIInChI=1S/C8H16O2.FH/c1-3-5-6-7-10-8(9)4-2;/h3-7H2,1-2H3;1H
InChIKeyDQLLWEJPPKRCJG-UHFFFAOYSA-N
MW164.22 g/mol
LogP2.28
Rot. Bonds5

About pentyl propanoate;hydrofluoride

pentyl propanoate;hydrofluoride (PubChem CID 174645674) has the molecular formula C8H17FO2 and a molecular weight of 164.22 g/mol. Its IUPAC name is pentyl propanoate;hydrofluoride.

Molecular Properties

Compound Namepentyl propanoate;hydrofluoride
PubChem CID174645674
Molecular FormulaC8H17FO2
Molecular Weight164.22 g/mol
Exact Mass164.12
IUPAC Namepentyl propanoate;hydrofluoride
SMILESCCCCCOC(=O)CC.F
InChIInChI=1S/C8H16O2.FH/c1-3-5-6-7-10-8(9)4-2;/h3-7H2,1-2H3;1H
InChIKeyDQLLWEJPPKRCJG-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 52.28
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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Related Compounds

octyl propanoate;propanoic acid
CID 87090257
14-propanoyloxytetradecyl propanoate
CID 100931915
azane;dodecyl propanoate;propanoic acid
CID 87327250
butane-2,3-diol;pentyl propanoate
CID 21327819
5,5-dimethyldecyl propanoate
CID 155717972
[(E)-hexadec-5-enyl] propanoate
CID 23434883
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
2-hydroxyethyl propanoate;pentan-1-ol
CID 174862419
butyl acetate;butyl propanoate
CID 146454532
dihexadecyl butanedioate
CID 3572854
pentyl butanoate
CID 10890
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of pentyl propanoate;hydrofluoride?
The IUPAC name of pentyl propanoate;hydrofluoride (CID 174645674) is pentyl propanoate;hydrofluoride.
What is the SMILES notation for pentyl propanoate;hydrofluoride?
The canonical SMILES for pentyl propanoate;hydrofluoride is CCCCCOC(=O)CC.F.
What is the InChIKey of pentyl propanoate;hydrofluoride?
The InChIKey is DQLLWEJPPKRCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.FH/c1-3-5-6-7-10-8(9)4-2;/h3-7H2,1-2H3;1H.
What are the key properties of pentyl propanoate;hydrofluoride?
pentyl propanoate;hydrofluoride has a molecular weight of 164.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl propanoate;hydrofluoride is sourced from PubChem (CID 174645674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).