ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane

C49H62O5 — CID 161200502

IUPACethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane
SMILESC=C.CC(C)OC(C)C.CCC(O)c1ccc2ccccc2c1.CC[C@@H](OC(C)=O)c1ccc2ccccc2c1.CC[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C15H16O2.2C13H14O.C6H14O.C2H4/c1-3-15(17-11(2)16)14-9-8-12-6-4-5-7-13(12)10-14;2*1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12;1-5(2)7-6(3)4;1-2/h4-10,15H,3H2,1-2H3;2*3-9,13-14H,2H2,1H3;5-6H,1-4H3;1-2H2/t15-;13-;;;/m10.../s1
InChIKeyUUXLCTHJJITENW-YNYVJMDBSA-N
MW731.03 g/mol
LogP13.04
Rot. Bonds9

About ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane

ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane (PubChem CID 161200502) has the molecular formula C49H62O5 and a molecular weight of 731.03 g/mol. Its IUPAC name is ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane.

Molecular Properties

Compound Nameethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane
PubChem CID161200502
Molecular FormulaC49H62O5
Molecular Weight731.03 g/mol
Exact Mass730.46
IUPAC Nameethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane
SMILESC=C.CC(C)OC(C)C.CCC(O)c1ccc2ccccc2c1.CC[C@@H](OC(C)=O)c1ccc2ccccc2c1.CC[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C15H16O2.2C13H14O.C6H14O.C2H4/c1-3-15(17-11(2)16)14-9-8-12-6-4-5-7-13(12)10-14;2*1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12;1-5(2)7-6(3)4;1-2/h4-10,15H,3H2,1-2H3;2*3-9,13-14H,2H2,1H3;5-6H,1-4H3;1-2H2/t15-;13-;;;/m10.../s1
InChIKeyUUXLCTHJJITENW-YNYVJMDBSA-N
XLogP13.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane?
The IUPAC name of ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane (CID 161200502) is ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane.
What is the SMILES notation for ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane?
The canonical SMILES for ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane is C=C.CC(C)OC(C)C.CCC(O)c1ccc2ccccc2c1.CC[C@@H](OC(C)=O)c1ccc2ccccc2c1.CC[C@H](O)c1ccc2ccccc2c1.
What is the InChIKey of ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane?
The InChIKey is UUXLCTHJJITENW-YNYVJMDBSA-N. The full InChI is InChI=1S/C15H16O2.2C13H14O.C6H14O.C2H4/c1-3-15(17-11(2)16)14-9-8-12-6-4-5-7-13(12)10-14;2*1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12;1-5(2)7-6(3)4;1-2/h4-10,15H,3H2,1-2H3;2*3-9,13-14H,2H2,1H3;5-6H,1-4H3;1-2H2/t15-;13-;;;/m10.../s1.
What are the key properties of ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane?
ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane has a molecular weight of 731.03 g/mol, XLogP of 13.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(1S)-1-naphthalen-2-ylpropan-1-ol;1-naphthalen-2-ylpropan-1-ol;[(1R)-1-naphthalen-2-ylpropyl] acetate;2-propan-2-yloxypropane is sourced from PubChem (CID 161200502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).