(4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene

C10H16O2 — CID 11457907

IUPAC(4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene
SMILESC=C1C=C[C@@H](C(C)C)C[C@@H]1OO
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h4-5,7,9-11H,3,6H2,1-2H3/t9-,10+/m1/s1
InChIKeyALLLDRGXVPEYEI-ZJUUUORDSA-N
MW168.24 g/mol
LogP2.63
Rot. Bonds2

About (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene

(4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene (PubChem CID 11457907) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene.

Molecular Properties

Compound Name(4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene
PubChem CID11457907
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene
SMILESC=C1C=C[C@@H](C(C)C)C[C@@H]1OO
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h4-5,7,9-11H,3,6H2,1-2H3/t9-,10+/m1/s1
InChIKeyALLLDRGXVPEYEI-ZJUUUORDSA-N
XLogP2.63
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 ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene?
The IUPAC name of (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene (CID 11457907) is (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene.
What is the SMILES notation for (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene?
The canonical SMILES for (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene is C=C1C=C[C@@H](C(C)C)C[C@@H]1OO.
What is the InChIKey of (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene?
The InChIKey is ALLLDRGXVPEYEI-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h4-5,7,9-11H,3,6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene?
(4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene has a molecular weight of 168.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-hydroperoxy-3-methylidene-6-propan-2-ylcyclohexene is sourced from PubChem (CID 11457907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).