3-methylbutan-2-yl formate

C6H12O2 — CID 19810797

IUPAC3-methylbutan-2-yl formate
SMILESCC(C)C(C)OC=O
InChIInChI=1S/C6H12O2/c1-5(2)6(3)8-4-7/h4-6H,1-3H3
InChIKeyXEQSPMCNFJQDHU-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.20
Rot. Bonds3

About 3-methylbutan-2-yl formate

3-methylbutan-2-yl formate (PubChem CID 19810797) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-methylbutan-2-yl formate.

Molecular Properties

Compound Name3-methylbutan-2-yl formate
PubChem CID19810797
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-methylbutan-2-yl formate
SMILESCC(C)C(C)OC=O
InChIInChI=1S/C6H12O2/c1-5(2)6(3)8-4-7/h4-6H,1-3H3
InChIKeyXEQSPMCNFJQDHU-UHFFFAOYSA-N
XLogP1.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.20
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 3-methylbutan-2-yl formate?
The IUPAC name of 3-methylbutan-2-yl formate (CID 19810797) is 3-methylbutan-2-yl formate.
What is the SMILES notation for 3-methylbutan-2-yl formate?
The canonical SMILES for 3-methylbutan-2-yl formate is CC(C)C(C)OC=O.
What is the InChIKey of 3-methylbutan-2-yl formate?
The InChIKey is XEQSPMCNFJQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)6(3)8-4-7/h4-6H,1-3H3.
What are the key properties of 3-methylbutan-2-yl formate?
3-methylbutan-2-yl formate has a molecular weight of 116.16 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl formate is sourced from PubChem (CID 19810797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).