tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate

C27H38O7 — CID 54137263

IUPACtert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
SMILESCCOC(C)Oc1ccc(C(c2ccc(OC(C)OCC)cc2)C(O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H38O7/c1-8-30-18(3)32-22-14-10-20(11-15-22)24(25(28)26(29)34-27(5,6)7)21-12-16-23(17-13-21)33-19(4)31-9-2/h10-19,24-25,28H,8-9H2,1-7H3
InChIKeyNYPGYWRBFCECCA-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.04
Rot. Bonds12

About tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate

tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate (PubChem CID 54137263) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
PubChem CID54137263
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Nametert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
SMILESCCOC(C)Oc1ccc(C(c2ccc(OC(C)OCC)cc2)C(O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H38O7/c1-8-30-18(3)32-22-14-10-20(11-15-22)24(25(28)26(29)34-27(5,6)7)21-12-16-23(17-13-21)33-19(4)31-9-2/h10-19,24-25,28H,8-9H2,1-7H3
InChIKeyNYPGYWRBFCECCA-UHFFFAOYSA-N
XLogP5.04
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoic acid
CID 57190095
2-amino-1-[4-(1-ethoxyethoxy)phenyl]ethanol
CID 11379114
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
4-(1-ethoxyethoxy)aniline
CID 139920192
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
CID 162061271
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
CID 87583156
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate?
The IUPAC name of tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate (CID 54137263) is tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate?
The canonical SMILES for tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate is CCOC(C)Oc1ccc(C(c2ccc(OC(C)OCC)cc2)C(O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate?
The InChIKey is NYPGYWRBFCECCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O7/c1-8-30-18(3)32-22-14-10-20(11-15-22)24(25(28)26(29)34-27(5,6)7)21-12-16-23(17-13-21)33-19(4)31-9-2/h10-19,24-25,28H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate?
tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate has a molecular weight of 474.59 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 54137263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).