2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane

C16H30O2 — CID 21133596

IUPAC2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCC(C)(C)C(OO)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H30O2/c1-7-14(2,3)13(18-17)12-10-11-8-9-16(12,6)15(11,4)5/h11-13,17H,7-10H2,1-6H3
InChIKeyZBABSXNIVUZSSS-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds4

About 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane

2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 21133596) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID21133596
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCC(C)(C)C(OO)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H30O2/c1-7-14(2,3)13(18-17)12-10-11-8-9-16(12,6)15(11,4)5/h11-13,17H,7-10H2,1-6H3
InChIKeyZBABSXNIVUZSSS-UHFFFAOYSA-N
XLogP4.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 146004628
1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-1-ol
CID 174614678
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
(1R)-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 127035578
(1R)-1-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129408851
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane
CID 88658712
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
2-methyl-1-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-ol
CID 103894846
[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid
CID 174847715
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 21133596) is 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane is CCC(C)(C)C(OO)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is ZBABSXNIVUZSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-14(2,3)13(18-17)12-10-11-8-9-16(12,6)15(11,4)5/h11-13,17H,7-10H2,1-6H3.
What are the key properties of 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 254.41 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 21133596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).