1,4-bis(phenylmethoxy)butan-2-yloxymethanediol

C19H24O5 — CID 166952138

IUPAC1,4-bis(phenylmethoxy)butan-2-yloxymethanediol
SMILESOC(O)OC(CCOCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H24O5/c20-19(21)24-18(15-23-14-17-9-5-2-6-10-17)11-12-22-13-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2
InChIKeyZPDBLKSUXZUCRJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.46
Rot. Bonds11

About 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol

1,4-bis(phenylmethoxy)butan-2-yloxymethanediol (PubChem CID 166952138) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol.

Molecular Properties

Compound Name1,4-bis(phenylmethoxy)butan-2-yloxymethanediol
PubChem CID166952138
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name1,4-bis(phenylmethoxy)butan-2-yloxymethanediol
SMILESOC(O)OC(CCOCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H24O5/c20-19(21)24-18(15-23-14-17-9-5-2-6-10-17)11-12-22-13-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2
InChIKeyZPDBLKSUXZUCRJ-UHFFFAOYSA-N
XLogP2.46
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

O-[(2S)-1,4-bis(phenylmethoxy)butan-2-yl]hydroxylamine
CID 14814233
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
2-phenylmethoxyethane-1,1-diol
CID 59866645
(3S)-3,5-bis(phenylmethoxy)pentan-1-ol
CID 15168221
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
[(3R)-3-fluoro-3-iodopropoxy]methylbenzene
CID 125475539
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol?
The IUPAC name of 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol (CID 166952138) is 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol.
What is the SMILES notation for 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol?
The canonical SMILES for 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol is OC(O)OC(CCOCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol?
The InChIKey is ZPDBLKSUXZUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c20-19(21)24-18(15-23-14-17-9-5-2-6-10-17)11-12-22-13-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2.
What are the key properties of 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol?
1,4-bis(phenylmethoxy)butan-2-yloxymethanediol has a molecular weight of 332.40 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(phenylmethoxy)butan-2-yloxymethanediol is sourced from PubChem (CID 166952138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).