pentan-2-yl formate

C6H12O2 — CID 521836

IUPACpentan-2-yl formate
SMILESCCCC(C)OC=O
InChIInChI=1S/C6H12O2/c1-3-4-6(2)8-5-7/h5-6H,3-4H2,1-2H3
InChIKeyJNRQSKFTIYCDIP-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds4

About pentan-2-yl formate

pentan-2-yl formate (PubChem CID 521836) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is pentan-2-yl formate.

Molecular Properties

Compound Namepentan-2-yl formate
PubChem CID521836
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namepentan-2-yl formate
SMILESCCCC(C)OC=O
InChIInChI=1S/C6H12O2/c1-3-4-6(2)8-5-7/h5-6H,3-4H2,1-2H3
InChIKeyJNRQSKFTIYCDIP-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl formate?
The IUPAC name of pentan-2-yl formate (CID 521836) is pentan-2-yl formate.
What is the SMILES notation for pentan-2-yl formate?
The canonical SMILES for pentan-2-yl formate is CCCC(C)OC=O.
What is the InChIKey of pentan-2-yl formate?
The InChIKey is JNRQSKFTIYCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-6(2)8-5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl formate?
pentan-2-yl formate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl formate is sourced from PubChem (CID 521836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).