ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane

C46H56O5 — CID 160700915

IUPACethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane
SMILESC=C.CC(=O)O[C@H](C)c1ccc2ccccc2c1.CC(C)OC(C)C.CC(O)c1ccc2ccccc2c1.C[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C14H14O2.2C12H12O.C6H14O.C2H4/c1-10(16-11(2)15)13-8-7-12-5-3-4-6-14(12)9-13;2*1-9(13)11-7-6-10-4-2-3-5-12(10)8-11;1-5(2)7-6(3)4;1-2/h3-10H,1-2H3;2*2-9,13H,1H3;5-6H,1-4H3;1-2H2/t10-;9-;;;/m10.../s1
InChIKeyRQPGGABSYMFUCT-SPHIDAAESA-N
MW688.95 g/mol
LogP11.87
Rot. Bonds6

About ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane

ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane (PubChem CID 160700915) has the molecular formula C46H56O5 and a molecular weight of 688.95 g/mol. Its IUPAC name is ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane.

Molecular Properties

Compound Nameethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane
PubChem CID160700915
Molecular FormulaC46H56O5
Molecular Weight688.95 g/mol
Exact Mass688.41
IUPAC Nameethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane
SMILESC=C.CC(=O)O[C@H](C)c1ccc2ccccc2c1.CC(C)OC(C)C.CC(O)c1ccc2ccccc2c1.C[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C14H14O2.2C12H12O.C6H14O.C2H4/c1-10(16-11(2)15)13-8-7-12-5-3-4-6-14(12)9-13;2*1-9(13)11-7-6-10-4-2-3-5-12(10)8-11;1-5(2)7-6(3)4;1-2/h3-10H,1-2H3;2*2-9,13H,1H3;5-6H,1-4H3;1-2H2/t10-;9-;;;/m10.../s1
InChIKeyRQPGGABSYMFUCT-SPHIDAAESA-N
XLogP11.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 511.87
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-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane?
The IUPAC name of ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane (CID 160700915) is ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane.
What is the SMILES notation for ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane?
The canonical SMILES for ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane is C=C.CC(=O)O[C@H](C)c1ccc2ccccc2c1.CC(C)OC(C)C.CC(O)c1ccc2ccccc2c1.C[C@H](O)c1ccc2ccccc2c1.
What is the InChIKey of ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane?
The InChIKey is RQPGGABSYMFUCT-SPHIDAAESA-N. The full InChI is InChI=1S/C14H14O2.2C12H12O.C6H14O.C2H4/c1-10(16-11(2)15)13-8-7-12-5-3-4-6-14(12)9-13;2*1-9(13)11-7-6-10-4-2-3-5-12(10)8-11;1-5(2)7-6(3)4;1-2/h3-10H,1-2H3;2*2-9,13H,1H3;5-6H,1-4H3;1-2H2/t10-;9-;;;/m10.../s1.
What are the key properties of ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane?
ethene;(1S)-1-naphthalen-2-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane has a molecular weight of 688.95 g/mol, XLogP of 11.87, 6 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-ylethanol;1-naphthalen-2-ylethanol;[(1R)-1-naphthalen-2-ylethyl] acetate;2-propan-2-yloxypropane is sourced from PubChem (CID 160700915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).