pentyl formate

C6H12O2 — CID 12529

IUPACpentyl formate
SMILESCCCCCOC=O
InChIInChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
InChIKeyDIQMPQMYFZXDAX-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds5

About pentyl formate

pentyl formate (PubChem CID 12529) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is pentyl formate.

Molecular Properties

Compound Namepentyl formate
PubChem CID12529
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namepentyl formate
SMILESCCCCCOC=O
InChIInChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
InChIKeyDIQMPQMYFZXDAX-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.35
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 pentyl formate?
The IUPAC name of pentyl formate (CID 12529) is pentyl formate.
What is the SMILES notation for pentyl formate?
The canonical SMILES for pentyl formate is CCCCCOC=O.
What is the InChIKey of pentyl formate?
The InChIKey is DIQMPQMYFZXDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3.
What are the key properties of pentyl formate?
pentyl formate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl formate is sourced from PubChem (CID 12529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).