2-propylhexa-2,4-dieneperoxoic acid

C9H14O3 — CID 173280763

IUPAC2-propylhexa-2,4-dieneperoxoic acid
SMILESCC=CC=C(CCC)C(=O)OO
InChIInChI=1S/C9H14O3/c1-3-5-7-8(6-4-2)9(10)12-11/h3,5,7,11H,4,6H2,1-2H3
InChIKeyLMRXMAYZKJMENJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.31
Rot. Bonds4

About 2-propylhexa-2,4-dieneperoxoic acid

2-propylhexa-2,4-dieneperoxoic acid (PubChem CID 173280763) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-propylhexa-2,4-dieneperoxoic acid.

Molecular Properties

Compound Name2-propylhexa-2,4-dieneperoxoic acid
PubChem CID173280763
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-propylhexa-2,4-dieneperoxoic acid
SMILESCC=CC=C(CCC)C(=O)OO
InChIInChI=1S/C9H14O3/c1-3-5-7-8(6-4-2)9(10)12-11/h3,5,7,11H,4,6H2,1-2H3
InChIKeyLMRXMAYZKJMENJ-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-propylhex-2-eneperoxoic acid
CID 175435177
silyl 2-ethylidenepentanoate
CID 174944485
methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate
CID 11229573
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
azane;methyl 2-ethylidenepentanoate
CID 175242663
2-methylbutan-2-yl (2E)-2-ethylidenepentanoate
CID 89349652
2-methylidenehexaneperoxoic acid;prop-1-ene
CID 174973905
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
methyl (2Z,4Z)-2-tributylstannylhexa-2,4-dienoate
CID 134940806
trimethylsilyl (2E)-2-propylpenta-2,4-dienoate
CID 5352354
(2E,4E)-5-methyldeca-2,4-diene
CID 14899750
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227

Frequently Asked Questions

What is the IUPAC name of 2-propylhexa-2,4-dieneperoxoic acid?
The IUPAC name of 2-propylhexa-2,4-dieneperoxoic acid (CID 173280763) is 2-propylhexa-2,4-dieneperoxoic acid.
What is the SMILES notation for 2-propylhexa-2,4-dieneperoxoic acid?
The canonical SMILES for 2-propylhexa-2,4-dieneperoxoic acid is CC=CC=C(CCC)C(=O)OO.
What is the InChIKey of 2-propylhexa-2,4-dieneperoxoic acid?
The InChIKey is LMRXMAYZKJMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-7-8(6-4-2)9(10)12-11/h3,5,7,11H,4,6H2,1-2H3.
What are the key properties of 2-propylhexa-2,4-dieneperoxoic acid?
2-propylhexa-2,4-dieneperoxoic acid has a molecular weight of 170.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexa-2,4-dieneperoxoic acid is sourced from PubChem (CID 173280763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).