(2-methyl-4-oxohex-5-enyl) formate

C8H12O3 — CID 58206478

IUPAC(2-methyl-4-oxohex-5-enyl) formate
SMILESC=CC(=O)CC(C)COC=O
InChIInChI=1S/C8H12O3/c1-3-8(10)4-7(2)5-11-6-9/h3,6-7H,1,4-5H2,2H3
InChIKeyQPFUOAOPMNTXCA-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.94
Rot. Bonds6

About (2-methyl-4-oxohex-5-enyl) formate

(2-methyl-4-oxohex-5-enyl) formate (PubChem CID 58206478) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2-methyl-4-oxohex-5-enyl) formate.

Molecular Properties

Compound Name(2-methyl-4-oxohex-5-enyl) formate
PubChem CID58206478
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2-methyl-4-oxohex-5-enyl) formate
SMILESC=CC(=O)CC(C)COC=O
InChIInChI=1S/C8H12O3/c1-3-8(10)4-7(2)5-11-6-9/h3,6-7H,1,4-5H2,2H3
InChIKeyQPFUOAOPMNTXCA-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxohex-5-enyl) formate?
The IUPAC name of (2-methyl-4-oxohex-5-enyl) formate (CID 58206478) is (2-methyl-4-oxohex-5-enyl) formate.
What is the SMILES notation for (2-methyl-4-oxohex-5-enyl) formate?
The canonical SMILES for (2-methyl-4-oxohex-5-enyl) formate is C=CC(=O)CC(C)COC=O.
What is the InChIKey of (2-methyl-4-oxohex-5-enyl) formate?
The InChIKey is QPFUOAOPMNTXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-8(10)4-7(2)5-11-6-9/h3,6-7H,1,4-5H2,2H3.
What are the key properties of (2-methyl-4-oxohex-5-enyl) formate?
(2-methyl-4-oxohex-5-enyl) formate has a molecular weight of 156.18 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxohex-5-enyl) formate is sourced from PubChem (CID 58206478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).