(2S,3S)-1-hydroperoxy-2,3-dimethylpentane

C7H16O2 — CID 59874869

IUPAC(2S,3S)-1-hydroperoxy-2,3-dimethylpentane
SMILESCC[C@H](C)[C@H](C)COO
InChIInChI=1S/C7H16O2/c1-4-6(2)7(3)5-9-8/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyISDBLQMFAUNEPG-NKWVEPMBSA-N
MW132.20 g/mol
LogP2.16
Rot. Bonds4

About (2S,3S)-1-hydroperoxy-2,3-dimethylpentane

(2S,3S)-1-hydroperoxy-2,3-dimethylpentane (PubChem CID 59874869) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is (2S,3S)-1-hydroperoxy-2,3-dimethylpentane.

Molecular Properties

Compound Name(2S,3S)-1-hydroperoxy-2,3-dimethylpentane
PubChem CID59874869
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name(2S,3S)-1-hydroperoxy-2,3-dimethylpentane
SMILESCC[C@H](C)[C@H](C)COO
InChIInChI=1S/C7H16O2/c1-4-6(2)7(3)5-9-8/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyISDBLQMFAUNEPG-NKWVEPMBSA-N
XLogP2.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 52.16
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

(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
CID 91437014
CID 91437014
(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
CID 59874861
1,2-dihydroperoxybutane
CID 174924928
(4S)-3,4-dimethylhexane;methyliodanuidylmethane
CID 168990410
dioxovanadium;3-(hydroperoxymethyl)pentane
CID 88612947
3-(hydroperoxymethyl)pentane-2,4-diol
CID 151679348
(2S,3R)-3-methylpentan-2-ol
CID 6993006
(4R)-3-ethyl-4-methylhexane
CID 59954491
(3R)-3,4-dimethylheptane
CID 59819300
ethane;2,4,5-trimethylheptane
CID 142268679
2-(hydroperoxymethoxy)propane
CID 171037586

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-hydroperoxy-2,3-dimethylpentane?
The IUPAC name of (2S,3S)-1-hydroperoxy-2,3-dimethylpentane (CID 59874869) is (2S,3S)-1-hydroperoxy-2,3-dimethylpentane.
What is the SMILES notation for (2S,3S)-1-hydroperoxy-2,3-dimethylpentane?
The canonical SMILES for (2S,3S)-1-hydroperoxy-2,3-dimethylpentane is CC[C@H](C)[C@H](C)COO.
What is the InChIKey of (2S,3S)-1-hydroperoxy-2,3-dimethylpentane?
The InChIKey is ISDBLQMFAUNEPG-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-6(2)7(3)5-9-8/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (2S,3S)-1-hydroperoxy-2,3-dimethylpentane?
(2S,3S)-1-hydroperoxy-2,3-dimethylpentane has a molecular weight of 132.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-hydroperoxy-2,3-dimethylpentane is sourced from PubChem (CID 59874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).