2-methylpent-2-eneperoxoic acid;styrene

C14H18O3 — CID 174709413

IUPAC2-methylpent-2-eneperoxoic acid;styrene
SMILESC=Cc1ccccc1.CCC=C(C)C(=O)OO
InChIInChI=1S/C8H8.C6H10O3/c1-2-8-6-4-3-5-7-8;1-3-4-5(2)6(7)9-8/h2-7H,1H2;4,8H,3H2,1-2H3
InChIKeyHRJUGTYUKBRMJF-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.69
Rot. Bonds3

About 2-methylpent-2-eneperoxoic acid;styrene

2-methylpent-2-eneperoxoic acid;styrene (PubChem CID 174709413) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylpent-2-eneperoxoic acid;styrene.

Molecular Properties

Compound Name2-methylpent-2-eneperoxoic acid;styrene
PubChem CID174709413
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-methylpent-2-eneperoxoic acid;styrene
SMILESC=Cc1ccccc1.CCC=C(C)C(=O)OO
InChIInChI=1S/C8H8.C6H10O3/c1-2-8-6-4-3-5-7-8;1-3-4-5(2)6(7)9-8/h2-7H,1H2;4,8H,3H2,1-2H3
InChIKeyHRJUGTYUKBRMJF-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.69
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'}

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Related Compounds

buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
CID 87554778
hex-3-en-2-one;styrene
CID 159171709
prop-2-enoic acid;styrene
CID 160851252
butane;2-methylbuta-1,3-diene;styrene
CID 161435264
[acetyloxy(ethyl)silyl] acetate;styrene
CID 174652424
(triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate
CID 141478224
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
1-phenylethanone;styrene
CID 19811140
chloroform;propan-2-one;styrene
CID 70453221
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
carbonic acid;styrene;triethyl(methyl)azanium
CID 174590917

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-eneperoxoic acid;styrene?
The IUPAC name of 2-methylpent-2-eneperoxoic acid;styrene (CID 174709413) is 2-methylpent-2-eneperoxoic acid;styrene.
What is the SMILES notation for 2-methylpent-2-eneperoxoic acid;styrene?
The canonical SMILES for 2-methylpent-2-eneperoxoic acid;styrene is C=Cc1ccccc1.CCC=C(C)C(=O)OO.
What is the InChIKey of 2-methylpent-2-eneperoxoic acid;styrene?
The InChIKey is HRJUGTYUKBRMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H10O3/c1-2-8-6-4-3-5-7-8;1-3-4-5(2)6(7)9-8/h2-7H,1H2;4,8H,3H2,1-2H3.
What are the key properties of 2-methylpent-2-eneperoxoic acid;styrene?
2-methylpent-2-eneperoxoic acid;styrene has a molecular weight of 234.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-eneperoxoic acid;styrene is sourced from PubChem (CID 174709413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).