[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol

C44H72O4 — CID 163839526

IUPAC[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol
SMILESC=CC[C@H](CO)COCc1ccccc1.C=CC[C@H](COCCCCCCCCCCCCCCCCCC)COCc1ccccc1
InChIInChI=1S/C31H54O2.C13H18O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-32-28-31(23-4-2)29-33-27-30-24-20-19-21-25-30;1-2-6-13(9-14)11-15-10-12-7-4-3-5-8-12/h4,19-21,24-25,31H,2-3,5-18,22-23,26-29H2,1H3;2-5,7-8,13-14H,1,6,9-11H2/t31-;13-/m11/s1
InChIKeyOKSKTRAJGLQOBF-VLWBPMORSA-N
MW665.06 g/mol
LogP12.06
Rot. Bonds32

About [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol

[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol (PubChem CID 163839526) has the molecular formula C44H72O4 and a molecular weight of 665.06 g/mol. Its IUPAC name is [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol.

Molecular Properties

Compound Name[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol
PubChem CID163839526
Molecular FormulaC44H72O4
Molecular Weight665.06 g/mol
Exact Mass664.54
IUPAC Name[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol
SMILESC=CC[C@H](CO)COCc1ccccc1.C=CC[C@H](COCCCCCCCCCCCCCCCCCC)COCc1ccccc1
InChIInChI=1S/C31H54O2.C13H18O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-32-28-31(23-4-2)29-33-27-30-24-20-19-21-25-30;1-2-6-13(9-14)11-15-10-12-7-4-3-5-8-12/h4,19-21,24-25,31H,2-3,5-18,22-23,26-29H2,1H3;2-5,7-8,13-14H,1,6,9-11H2/t31-;13-/m11/s1
InChIKeyOKSKTRAJGLQOBF-VLWBPMORSA-N
XLogP12.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
azane;hexoxymethylbenzene
CID 174805489
[(2R)-2-(iodomethyl)pent-4-enoxy]methylbenzene
CID 42611473
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol?
The IUPAC name of [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol (CID 163839526) is [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol.
What is the SMILES notation for [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol?
The canonical SMILES for [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol is C=CC[C@H](CO)COCc1ccccc1.C=CC[C@H](COCCCCCCCCCCCCCCCCCC)COCc1ccccc1.
What is the InChIKey of [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol?
The InChIKey is OKSKTRAJGLQOBF-VLWBPMORSA-N. The full InChI is InChI=1S/C31H54O2.C13H18O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-32-28-31(23-4-2)29-33-27-30-24-20-19-21-25-30;1-2-6-13(9-14)11-15-10-12-7-4-3-5-8-12/h4,19-21,24-25,31H,2-3,5-18,22-23,26-29H2,1H3;2-5,7-8,13-14H,1,6,9-11H2/t31-;13-/m11/s1.
What are the key properties of [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol?
[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol has a molecular weight of 665.06 g/mol, XLogP of 12.06, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol is sourced from PubChem (CID 163839526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).