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

C10H16O3 — CID 58206446

IUPAC(2-ethyl-2-methyl-4-oxohex-5-enyl) formate
SMILESC=CC(=O)CC(C)(CC)COC=O
InChIInChI=1S/C10H16O3/c1-4-9(12)6-10(3,5-2)7-13-8-11/h4,8H,1,5-7H2,2-3H3
InChIKeySYCZGDYABUXPDP-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds7

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

(2-ethyl-2-methyl-4-oxohex-5-enyl) formate (PubChem CID 58206446) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2-ethyl-2-methyl-4-oxohex-5-enyl) formate.

Molecular Properties

Compound Name(2-ethyl-2-methyl-4-oxohex-5-enyl) formate
PubChem CID58206446
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2-ethyl-2-methyl-4-oxohex-5-enyl) formate
SMILESC=CC(=O)CC(C)(CC)COC=O
InChIInChI=1S/C10H16O3/c1-4-9(12)6-10(3,5-2)7-13-8-11/h4,8H,1,5-7H2,2-3H3
InChIKeySYCZGDYABUXPDP-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
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-ethyl-2-methyl-4-oxohex-5-enyl) formate?
The IUPAC name of (2-ethyl-2-methyl-4-oxohex-5-enyl) formate (CID 58206446) is (2-ethyl-2-methyl-4-oxohex-5-enyl) formate.
What is the SMILES notation for (2-ethyl-2-methyl-4-oxohex-5-enyl) formate?
The canonical SMILES for (2-ethyl-2-methyl-4-oxohex-5-enyl) formate is C=CC(=O)CC(C)(CC)COC=O.
What is the InChIKey of (2-ethyl-2-methyl-4-oxohex-5-enyl) formate?
The InChIKey is SYCZGDYABUXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(12)6-10(3,5-2)7-13-8-11/h4,8H,1,5-7H2,2-3H3.
What are the key properties of (2-ethyl-2-methyl-4-oxohex-5-enyl) formate?
(2-ethyl-2-methyl-4-oxohex-5-enyl) formate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-methyl-4-oxohex-5-enyl) formate is sourced from PubChem (CID 58206446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).