(2,2-dimethyl-4-oxohex-5-enyl) formate

C9H14O3 — CID 58206523

IUPAC(2,2-dimethyl-4-oxohex-5-enyl) formate
SMILESC=CC(=O)CC(C)(C)COC=O
InChIInChI=1S/C9H14O3/c1-4-8(11)5-9(2,3)6-12-7-10/h4,7H,1,5-6H2,2-3H3
InChIKeyOUSCCQLCTOBCBR-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds6

About (2,2-dimethyl-4-oxohex-5-enyl) formate

(2,2-dimethyl-4-oxohex-5-enyl) formate (PubChem CID 58206523) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2,2-dimethyl-4-oxohex-5-enyl) formate.

Molecular Properties

Compound Name(2,2-dimethyl-4-oxohex-5-enyl) formate
PubChem CID58206523
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2,2-dimethyl-4-oxohex-5-enyl) formate
SMILESC=CC(=O)CC(C)(C)COC=O
InChIInChI=1S/C9H14O3/c1-4-8(11)5-9(2,3)6-12-7-10/h4,7H,1,5-6H2,2-3H3
InChIKeyOUSCCQLCTOBCBR-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
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 (2,2-dimethyl-4-oxohex-5-enyl) formate?
The IUPAC name of (2,2-dimethyl-4-oxohex-5-enyl) formate (CID 58206523) is (2,2-dimethyl-4-oxohex-5-enyl) formate.
What is the SMILES notation for (2,2-dimethyl-4-oxohex-5-enyl) formate?
The canonical SMILES for (2,2-dimethyl-4-oxohex-5-enyl) formate is C=CC(=O)CC(C)(C)COC=O.
What is the InChIKey of (2,2-dimethyl-4-oxohex-5-enyl) formate?
The InChIKey is OUSCCQLCTOBCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(11)5-9(2,3)6-12-7-10/h4,7H,1,5-6H2,2-3H3.
What are the key properties of (2,2-dimethyl-4-oxohex-5-enyl) formate?
(2,2-dimethyl-4-oxohex-5-enyl) formate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-oxohex-5-enyl) formate is sourced from PubChem (CID 58206523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).