[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate

C40H48O9 — CID 166953437

IUPAC[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate
SMILESCC(O)C(COC(=O)C(C)(C)C)OC(OC(OCc1ccccc1)OCc1ccccc1)C(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H48O9/c1-30(41)35(29-45-38(42)40(2,3)4)48-37(36(43-25-31-17-9-5-10-18-31)44-26-32-19-11-6-12-20-32)49-39(46-27-33-21-13-7-14-22-33)47-28-34-23-15-8-16-24-34/h5-24,30,35-37,39,41H,25-29H2,1-4H3
InChIKeyKEACQUQNAAZWKF-UHFFFAOYSA-N
MW672.82 g/mol
LogP7.16
Rot. Bonds20

About [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate

[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate (PubChem CID 166953437) has the molecular formula C40H48O9 and a molecular weight of 672.82 g/mol. Its IUPAC name is [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate
PubChem CID166953437
Molecular FormulaC40H48O9
Molecular Weight672.82 g/mol
Exact Mass672.33
IUPAC Name[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate
SMILESCC(O)C(COC(=O)C(C)(C)C)OC(OC(OCc1ccccc1)OCc1ccccc1)C(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H48O9/c1-30(41)35(29-45-38(42)40(2,3)4)48-37(36(43-25-31-17-9-5-10-18-31)44-26-32-19-11-6-12-20-32)49-39(46-27-33-21-13-7-14-22-33)47-28-34-23-15-8-16-24-34/h5-24,30,35-37,39,41H,25-29H2,1-4H3
InChIKeyKEACQUQNAAZWKF-UHFFFAOYSA-N
XLogP7.16
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate
CID 11350243
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
[(2R,3R,4S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-3-phenylmethoxyheptyl] 2,2-dimethylpropanoate
CID 71513942
[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10860183
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
[(2R,3R)-1-[methoxy(methyl)amino]-1-oxo-3-phenylmethoxy-4-tri(propan-2-yl)silyloxybutan-2-yl] 2,2-dimethylpropanoate
CID 102345387
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246
(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate
CID 67866481

Frequently Asked Questions

What is the IUPAC name of [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate (CID 166953437) is [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate is CC(O)C(COC(=O)C(C)(C)C)OC(OC(OCc1ccccc1)OCc1ccccc1)C(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate?
The InChIKey is KEACQUQNAAZWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O9/c1-30(41)35(29-45-38(42)40(2,3)4)48-37(36(43-25-31-17-9-5-10-18-31)44-26-32-19-11-6-12-20-32)49-39(46-27-33-21-13-7-14-22-33)47-28-34-23-15-8-16-24-34/h5-24,30,35-37,39,41H,25-29H2,1-4H3.
What are the key properties of [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate?
[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate has a molecular weight of 672.82 g/mol, XLogP of 7.16, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 166953437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).