benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane

C12H16O6 — CID 158865175

IUPACbenzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2,3)6-5/h1-4H,(H,9,10)(H,11,12);5H,1-3H3
InChIKeyJBDHCQCRCNFUML-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.36
Rot. Bonds2

About benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane

benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane (PubChem CID 158865175) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
PubChem CID158865175
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namebenzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2,3)6-5/h1-4H,(H,9,10)(H,11,12);5H,1-3H3
InChIKeyJBDHCQCRCNFUML-UHFFFAOYSA-N
XLogP2.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-carbamoylbenzoic acid
CID 3014284
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
CID 123649222

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane (CID 158865175) is benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane is CC(C)(C)OO.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane?
The InChIKey is JBDHCQCRCNFUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2,3)6-5/h1-4H,(H,9,10)(H,11,12);5H,1-3H3.
What are the key properties of benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane?
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane has a molecular weight of 256.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 158865175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).