(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane

C20H30O2 — CID 66559963

IUPAC(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
SMILESCCCCCCCC/C=C/[C@H](OCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-12-15-19(20-17-22-20)21-16-18-13-10-9-11-14-18/h9-15,19-20H,2-8,16-17H2,1H3/b15-12+/t19-,20+/m0/s1
InChIKeyPMZOZZYUDQBVFX-DQEWXYAXSA-N
MW302.46 g/mol
LogP5.28
Rot. Bonds12

About (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane

(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane (PubChem CID 66559963) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
PubChem CID66559963
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
SMILESCCCCCCCC/C=C/[C@H](OCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-12-15-19(20-17-22-20)21-16-18-13-10-9-11-14-18/h9-15,19-20H,2-8,16-17H2,1H3/b15-12+/t19-,20+/m0/s1
InChIKeyPMZOZZYUDQBVFX-DQEWXYAXSA-N
XLogP5.28
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
CID 11269662
2-[1-[1-(oxiran-2-yl)dec-2-enoxy]dec-2-enyl]oxirane
CID 57193247
2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane
CID 57113560
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane?
The IUPAC name of (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane (CID 66559963) is (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane.
What is the SMILES notation for (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane?
The canonical SMILES for (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane is CCCCCCCC/C=C/[C@H](OCc1ccccc1)[C@H]1CO1.
What is the InChIKey of (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane?
The InChIKey is PMZOZZYUDQBVFX-DQEWXYAXSA-N. The full InChI is InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-12-15-19(20-17-22-20)21-16-18-13-10-9-11-14-18/h9-15,19-20H,2-8,16-17H2,1H3/b15-12+/t19-,20+/m0/s1.
What are the key properties of (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane?
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane has a molecular weight of 302.46 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane is sourced from PubChem (CID 66559963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).