tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate

C29H38O6 — CID 18680587

IUPACtert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
SMILESCC(C)(C)OC(=O)CCC(C)(c1ccc(OC2CCCO2)cc1)c1ccc(OC2CCCO2)cc1
InChIInChI=1S/C29H38O6/c1-28(2,3)35-25(30)17-18-29(4,21-9-13-23(14-10-21)33-26-7-5-19-31-26)22-11-15-24(16-12-22)34-27-8-6-20-32-27/h9-16,26-27H,5-8,17-20H2,1-4H3
InChIKeyQIUNFGSPNLWXBA-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.15
Rot. Bonds9

About tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate

tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate (PubChem CID 18680587) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
PubChem CID18680587
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Nametert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
SMILESCC(C)(C)OC(=O)CCC(C)(c1ccc(OC2CCCO2)cc1)c1ccc(OC2CCCO2)cc1
InChIInChI=1S/C29H38O6/c1-28(2,3)35-25(30)17-18-29(4,21-9-13-23(14-10-21)33-26-7-5-19-31-26)22-11-15-24(16-12-22)34-27-8-6-20-32-27/h9-16,26-27H,5-8,17-20H2,1-4H3
InChIKeyQIUNFGSPNLWXBA-UHFFFAOYSA-N
XLogP6.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
CID 54207911
tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
CID 15375051
2-(4-methoxyphenoxy)oxolane
CID 135060561
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
4-(oxan-2-yloxy)benzoic acid
CID 11183645
tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
CID 15375047
2-[4-[2-[4-(oxetan-2-yloxy)phenyl]propan-2-yl]phenoxy]oxetane
CID 70479359
CID 101368253
CID 101368253
tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
CID 15375049
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
(2S)-2-phenoxyoxolane
CID 86339377
(2R)-2-phenoxyoxolane
CID 86339376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate?
The IUPAC name of tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate (CID 18680587) is tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate?
The canonical SMILES for tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate is CC(C)(C)OC(=O)CCC(C)(c1ccc(OC2CCCO2)cc1)c1ccc(OC2CCCO2)cc1.
What is the InChIKey of tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate?
The InChIKey is QIUNFGSPNLWXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6/c1-28(2,3)35-25(30)17-18-29(4,21-9-13-23(14-10-21)33-26-7-5-19-31-26)22-11-15-24(16-12-22)34-27-8-6-20-32-27/h9-16,26-27H,5-8,17-20H2,1-4H3.
What are the key properties of tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate?
tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate has a molecular weight of 482.62 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate is sourced from PubChem (CID 18680587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).