trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane

C10H16O2 — CID 636730

IUPACtrans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](OO)C1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1
InChIKeyCSOZFPOODGAASP-UWVGGRQHSA-N
MW168.24 g/mol
LogP2.78
Rot. Bonds2

About trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane

trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane (PubChem CID 636730) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Nametrans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
PubChem CID636730
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](OO)C1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1
InChIKeyCSOZFPOODGAASP-UWVGGRQHSA-N
XLogP2.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
The IUPAC name of trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane (CID 636730) is trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
The canonical SMILES for trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane is C=C(C)[C@H]1CCC(=C)[C@@H](OO)C1.
What is the InChIKey of trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
The InChIKey is CSOZFPOODGAASP-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1.
What are the key properties of trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane?
trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane has a molecular weight of 168.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 636730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).