(1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate

C15H28O4 — CID 173346939

IUPAC(1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(COCC)C(C)(C)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-8-13(16)19-18-12(10-17-9-2)15(6,7)11-14(3,4)5/h8,12H,1,9-11H2,2-7H3
InChIKeyKUSRPTOTXJNLKO-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.51
Rot. Bonds8

About (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate

(1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate (PubChem CID 173346939) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate.

Molecular Properties

Compound Name(1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate
PubChem CID173346939
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(COCC)C(C)(C)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-8-13(16)19-18-12(10-17-9-2)15(6,7)11-14(3,4)5/h8,12H,1,9-11H2,2-7H3
InChIKeyKUSRPTOTXJNLKO-UHFFFAOYSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-chloro-2-ethoxyethyl) prop-2-enoate
CID 174760133
ethyl prop-2-eneperoxoate
CID 18352416
2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
CID 159398856
ethoxyethane;1-hydroxypropyl prop-2-enoate
CID 174930262
(2-ethyl-1-hydroxy-2-methylbutyl) prop-2-enoate
CID 154606970
(2-tert-butyl-2,4,4-trimethylpentyl) prop-2-enoate
CID 88560431
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
(E)-1-ethoxy-2,4,7,9-tetramethyldec-5-ene-4,7-diol
CID 170562371
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate?
The IUPAC name of (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate (CID 173346939) is (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate.
What is the SMILES notation for (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate?
The canonical SMILES for (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate is C=CC(=O)OOC(COCC)C(C)(C)CC(C)(C)C.
What is the InChIKey of (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate?
The InChIKey is KUSRPTOTXJNLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-8-13(16)19-18-12(10-17-9-2)15(6,7)11-14(3,4)5/h8,12H,1,9-11H2,2-7H3.
What are the key properties of (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate?
(1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate has a molecular weight of 272.38 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3,3,5,5-tetramethylhexan-2-yl) prop-2-eneperoxoate is sourced from PubChem (CID 173346939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).