trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C10H16O5 — CID 102246226

IUPACtrans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(OO)C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H16O5/c1-9(2)5(6(9)8(12)13)7(11)10(3,4)15-14/h5-6,14H,1-4H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyBLQQLYQSLLFURV-WDSKDSINSA-N
MW216.23 g/mol
LogP1.18
Rot. Bonds4

About trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 102246226) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID102246226
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nametrans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(OO)C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H16O5/c1-9(2)5(6(9)8(12)13)7(11)10(3,4)15-14/h5-6,14H,1-4H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyBLQQLYQSLLFURV-WDSKDSINSA-N
XLogP1.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
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

cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
CID 70525021
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202726
2,2-dimethyl-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835556
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79387577
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89186244

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 102246226) is trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(OO)C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BLQQLYQSLLFURV-WDSKDSINSA-N. The full InChI is InChI=1S/C10H16O5/c1-9(2)5(6(9)8(12)13)7(11)10(3,4)15-14/h5-6,14H,1-4H3,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 216.23 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102246226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).