ethyl 2-methylhexa-2,3-dieneperoxoate

C9H14O3 — CID 174638758

IUPACethyl 2-methylhexa-2,3-dieneperoxoate
SMILESCCC=C=C(C)C(=O)OOCC
InChIInChI=1S/C9H14O3/c1-4-6-7-8(3)9(10)12-11-5-2/h6H,4-5H2,1-3H3
InChIKeyYTONVFNPZNSLKJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.99
Rot. Bonds4

About ethyl 2-methylhexa-2,3-dieneperoxoate

ethyl 2-methylhexa-2,3-dieneperoxoate (PubChem CID 174638758) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-methylhexa-2,3-dieneperoxoate.

Molecular Properties

Compound Nameethyl 2-methylhexa-2,3-dieneperoxoate
PubChem CID174638758
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-methylhexa-2,3-dieneperoxoate
SMILESCCC=C=C(C)C(=O)OOCC
InChIInChI=1S/C9H14O3/c1-4-6-7-8(3)9(10)12-11-5-2/h6H,4-5H2,1-3H3
InChIKeyYTONVFNPZNSLKJ-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylhexa-2,3-dienoate
CID 175303335
ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne
CID 141465548
ethyl 2-oxoethaneperoxoate
CID 18324539
ethyl prop-2-eneperoxoate
CID 18352416
2-ethoxyethyl 2-methylpent-2-eneperoxoate
CID 173004745
ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate
CID 87789861
ethoxy propan-2-yl carbonate
CID 21290921
ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate
CID 118355618
ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
ethyl 4-amino-2-chlorobut-2-enoate
CID 71426224
ethyl 2-iminoethaneperoxoate
CID 174251053
ethyl butaneperoxoate;zirconium
CID 159069953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylhexa-2,3-dieneperoxoate?
The IUPAC name of ethyl 2-methylhexa-2,3-dieneperoxoate (CID 174638758) is ethyl 2-methylhexa-2,3-dieneperoxoate.
What is the SMILES notation for ethyl 2-methylhexa-2,3-dieneperoxoate?
The canonical SMILES for ethyl 2-methylhexa-2,3-dieneperoxoate is CCC=C=C(C)C(=O)OOCC.
What is the InChIKey of ethyl 2-methylhexa-2,3-dieneperoxoate?
The InChIKey is YTONVFNPZNSLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-7-8(3)9(10)12-11-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-methylhexa-2,3-dieneperoxoate?
ethyl 2-methylhexa-2,3-dieneperoxoate has a molecular weight of 170.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylhexa-2,3-dieneperoxoate is sourced from PubChem (CID 174638758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).