2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate

C13H21NO4 — CID 140808149

IUPAC2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
SMILESCCC=C(C#N)C(=O)OOCCOC(C)CCC
InChIInChI=1S/C13H21NO4/c1-4-6-11(3)16-8-9-17-18-13(15)12(10-14)7-5-2/h7,11H,4-6,8-9H2,1-3H3
InChIKeyQTPPWGZTPQDEBA-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.53
Rot. Bonds9

About 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate

2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate (PubChem CID 140808149) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate.

Molecular Properties

Compound Name2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
PubChem CID140808149
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
SMILESCCC=C(C#N)C(=O)OOCCOC(C)CCC
InChIInChI=1S/C13H21NO4/c1-4-6-11(3)16-8-9-17-18-13(15)12(10-14)7-5-2/h7,11H,4-6,8-9H2,1-3H3
InChIKeyQTPPWGZTPQDEBA-UHFFFAOYSA-N
XLogP2.53
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-hexan-2-yloxyethyl 2-cyanopent-2-enoate
CID 173220501
3-methoxypropyl 2-cyanohex-2-eneperoxoate
CID 158611774
methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
prop-2-enoyl 2-cyanopent-2-enoate
CID 175040176
acetyl 2-cyanohex-2-eneperoxoate
CID 174687252
2-cyanopent-2-enoic acid
CID 53421663
2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethanol
CID 23132047
2-(ethylamino)-4-pentan-2-yloxybutanoic acid
CID 102984247
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate
CID 143290658
pentan-2-yl (E)-2,4-dimethylhex-2-enoate
CID 91749763

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate?
The IUPAC name of 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate (CID 140808149) is 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate.
What is the SMILES notation for 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate?
The canonical SMILES for 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate is CCC=C(C#N)C(=O)OOCCOC(C)CCC.
What is the InChIKey of 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate?
The InChIKey is QTPPWGZTPQDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-6-11(3)16-8-9-17-18-13(15)12(10-14)7-5-2/h7,11H,4-6,8-9H2,1-3H3.
What are the key properties of 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate?
2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate has a molecular weight of 255.31 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate is sourced from PubChem (CID 140808149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).