[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene

C29H52O3 — CID 167022005

IUPAC[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
SMILESCCCCCCCCCCCCCCCCCCO[C@@H](COC)COCc1ccccc1
InChIInChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32-29(26-30-2)27-31-25-28-22-19-18-20-23-28/h18-20,22-23,29H,3-17,21,24-27H2,1-2H3/t29-/m0/s1
InChIKeyRQQDDIHCUCLSRO-LJAQVGFWSA-N
MW448.73 g/mol
LogP8.50
Rot. Bonds24

About [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene

[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene (PubChem CID 167022005) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene.

Molecular Properties

Compound Name[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
PubChem CID167022005
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
SMILESCCCCCCCCCCCCCCCCCCO[C@@H](COC)COCc1ccccc1
InChIInChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32-29(26-30-2)27-31-25-28-22-19-18-20-23-28/h18-20,22-23,29H,3-17,21,24-27H2,1-2H3/t29-/m0/s1
InChIKeyRQQDDIHCUCLSRO-LJAQVGFWSA-N
XLogP8.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
CID 163259974
CID 163259974
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
azane;hexoxymethylbenzene
CID 174805489
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
CID 168985477
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
CID 85364376
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
CID 168985559

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene?
The IUPAC name of [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene (CID 167022005) is [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene.
What is the SMILES notation for [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene?
The canonical SMILES for [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene is CCCCCCCCCCCCCCCCCCO[C@@H](COC)COCc1ccccc1.
What is the InChIKey of [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene?
The InChIKey is RQQDDIHCUCLSRO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32-29(26-30-2)27-31-25-28-22-19-18-20-23-28/h18-20,22-23,29H,3-17,21,24-27H2,1-2H3/t29-/m0/s1.
What are the key properties of [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene?
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene has a molecular weight of 448.73 g/mol, XLogP of 8.50, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene is sourced from PubChem (CID 167022005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).