(1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C15H26O3 — CID 10879664

IUPAC(1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCOC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H26O3/c1-14(2)12-7-6-11(13(14)10-12)8-9-17-18-15(3,4)16-5/h6,12-13H,7-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyNKNSZYHRPNHCIT-STQMWFEESA-N
MW254.37 g/mol
LogP3.70
Rot. Bonds6

About (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 10879664) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID10879664
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCOC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H26O3/c1-14(2)12-7-6-11(13(14)10-12)8-9-17-18-15(3,4)16-5/h6,12-13H,7-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyNKNSZYHRPNHCIT-STQMWFEESA-N
XLogP3.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 10879664) is (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene is COC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is NKNSZYHRPNHCIT-STQMWFEESA-N. The full InChI is InChI=1S/C15H26O3/c1-14(2)12-7-6-11(13(14)10-12)8-9-17-18-15(3,4)16-5/h6,12-13H,7-10H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 254.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-[2-(2-methoxypropan-2-ylperoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 10879664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).