(1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene

C15H24O2 — CID 14607004

IUPAC(1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene
SMILESC=C1CC/C=C(\C)CC[C@@H]2[C@@H]([C@H]1OO)C2(C)C
InChIInChI=1S/C15H24O2/c1-10-6-5-7-11(2)14(17-16)13-12(9-8-10)15(13,3)4/h6,12-14,16H,2,5,7-9H2,1,3-4H3/b10-6+/t12-,13+,14+/m1/s1
InChIKeyPSQPIEFJWFLEMU-HYAKIPKFSA-N
MW236.35 g/mol
LogP4.19
Rot. Bonds1

About (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene

(1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene (PubChem CID 14607004) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene.

Molecular Properties

Compound Name(1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene
PubChem CID14607004
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene
SMILESC=C1CC/C=C(\C)CC[C@@H]2[C@@H]([C@H]1OO)C2(C)C
InChIInChI=1S/C15H24O2/c1-10-6-5-7-11(2)14(17-16)13-12(9-8-10)15(13,3)4/h6,12-14,16H,2,5,7-9H2,1,3-4H3/b10-6+/t12-,13+,14+/m1/s1
InChIKeyPSQPIEFJWFLEMU-HYAKIPKFSA-N
XLogP4.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.19
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 (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene?
The IUPAC name of (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene (CID 14607004) is (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene.
What is the SMILES notation for (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene?
The canonical SMILES for (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene is C=C1CC/C=C(\C)CC[C@@H]2[C@@H]([C@H]1OO)C2(C)C.
What is the InChIKey of (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene?
The InChIKey is PSQPIEFJWFLEMU-HYAKIPKFSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-6-5-7-11(2)14(17-16)13-12(9-8-10)15(13,3)4/h6,12-14,16H,2,5,7-9H2,1,3-4H3/b10-6+/t12-,13+,14+/m1/s1.
What are the key properties of (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene?
(1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene has a molecular weight of 236.35 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,9R,10R)-9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene is sourced from PubChem (CID 14607004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).