2-cyano-5-propan-2-ylperoxypent-2-enoic acid

C9H13NO4 — CID 150525876

IUPAC2-cyano-5-propan-2-ylperoxypent-2-enoic acid
SMILESCC(C)OOCCC=C(C#N)C(=O)O
InChIInChI=1S/C9H13NO4/c1-7(2)14-13-5-3-4-8(6-10)9(11)12/h4,7H,3,5H2,1-2H3,(H,11,12)
InChIKeyICULYVFRVZDAEA-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.27
Rot. Bonds6

About 2-cyano-5-propan-2-ylperoxypent-2-enoic acid

2-cyano-5-propan-2-ylperoxypent-2-enoic acid (PubChem CID 150525876) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-cyano-5-propan-2-ylperoxypent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-5-propan-2-ylperoxypent-2-enoic acid
PubChem CID150525876
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-cyano-5-propan-2-ylperoxypent-2-enoic acid
SMILESCC(C)OOCCC=C(C#N)C(=O)O
InChIInChI=1S/C9H13NO4/c1-7(2)14-13-5-3-4-8(6-10)9(11)12/h4,7H,3,5H2,1-2H3,(H,11,12)
InChIKeyICULYVFRVZDAEA-UHFFFAOYSA-N
XLogP1.27
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-6-methylhept-2-enoic acid
CID 57060321
2-cyano-5-propoxypent-2-enoic acid
CID 90825047
2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid
CID 175186201
2-cyano-9-methyldec-2-enoic acid
CID 148548830
2-cyanopent-2-enoic acid
CID 53421663
CID 139264803
CID 139264803
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
2-cyano-5-ethyloct-2-enoic acid
CID 154063775
2-butylidene-3-ethylidenebutanedinitrile
CID 54047697
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid
CID 173380999

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-propan-2-ylperoxypent-2-enoic acid?
The IUPAC name of 2-cyano-5-propan-2-ylperoxypent-2-enoic acid (CID 150525876) is 2-cyano-5-propan-2-ylperoxypent-2-enoic acid.
What is the SMILES notation for 2-cyano-5-propan-2-ylperoxypent-2-enoic acid?
The canonical SMILES for 2-cyano-5-propan-2-ylperoxypent-2-enoic acid is CC(C)OOCCC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-5-propan-2-ylperoxypent-2-enoic acid?
The InChIKey is ICULYVFRVZDAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-7(2)14-13-5-3-4-8(6-10)9(11)12/h4,7H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2-cyano-5-propan-2-ylperoxypent-2-enoic acid?
2-cyano-5-propan-2-ylperoxypent-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-propan-2-ylperoxypent-2-enoic acid is sourced from PubChem (CID 150525876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).