(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane

C26H42O3 — CID 11269662

IUPAC(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(26-22-28-26)29-23-27-21-24-18-15-14-16-19-24/h14-20,25-26H,2-13,21-23H2,1H3/b20-17+/t25-,26-/m1/s1
InChIKeySSQXIFGYSRBIIN-ULUFBQMJSA-N
MW402.62 g/mol
LogP7.20
Rot. Bonds19

About (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane

(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane (PubChem CID 11269662) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
PubChem CID11269662
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOCc1ccccc1)[C@H]1CO1
InChIInChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(26-22-28-26)29-23-27-21-24-18-15-14-16-19-24/h14-20,25-26H,2-13,21-23H2,1H3/b20-17+/t25-,26-/m1/s1
InChIKeySSQXIFGYSRBIIN-ULUFBQMJSA-N
XLogP7.20
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.20
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
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
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
undec-4-enoxymethylbenzene
CID 158781580
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol
CID 134930615
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443
12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
CID 163205468
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane?
The IUPAC name of (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane (CID 11269662) is (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane.
What is the SMILES notation for (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane?
The canonical SMILES for (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane is CCCCCCCCCCCCC/C=C/[C@@H](OCOCc1ccccc1)[C@H]1CO1.
What is the InChIKey of (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane?
The InChIKey is SSQXIFGYSRBIIN-ULUFBQMJSA-N. The full InChI is InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(26-22-28-26)29-23-27-21-24-18-15-14-16-19-24/h14-20,25-26H,2-13,21-23H2,1H3/b20-17+/t25-,26-/m1/s1.
What are the key properties of (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane?
(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane has a molecular weight of 402.62 g/mol, XLogP of 7.20, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane is sourced from PubChem (CID 11269662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).