tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate

C33H50O6 — CID 15375049

IUPACtert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
SMILESCCCCOC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCCCC)cc2)cc1
InChIInChI=1S/C33H50O6/c1-9-11-23-35-25(3)37-29-17-13-27(14-18-29)33(8,22-21-31(34)39-32(5,6)7)28-15-19-30(20-16-28)38-26(4)36-24-12-10-2/h13-20,25-26H,9-12,21-24H2,1-8H3
InChIKeySZPXFRKVKIKZSP-UHFFFAOYSA-N
MW542.76 g/mol
LogP8.20
Rot. Bonds17

About tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate

tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate (PubChem CID 15375049) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
PubChem CID15375049
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Nametert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
SMILESCCCCOC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCCCC)cc2)cc1
InChIInChI=1S/C33H50O6/c1-9-11-23-35-25(3)37-29-17-13-27(14-18-29)33(8,22-21-31(34)39-32(5,6)7)28-15-19-30(20-16-28)38-26(4)36-24-12-10-2/h13-20,25-26H,9-12,21-24H2,1-8H3
InChIKeySZPXFRKVKIKZSP-UHFFFAOYSA-N
XLogP8.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
CID 15375047
tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
CID 15375051
tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
CID 54207911
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
2-[1-[4-[2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]ethoxy]ethyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalene-2-carboxylate
CID 90367445
4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol
CID 59701640
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
CID 18680587
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate
CID 142098798
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate?
The IUPAC name of tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate (CID 15375049) is tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate?
The canonical SMILES for tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate is CCCCOC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCCCC)cc2)cc1.
What is the InChIKey of tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate?
The InChIKey is SZPXFRKVKIKZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O6/c1-9-11-23-35-25(3)37-29-17-13-27(14-18-29)33(8,22-21-31(34)39-32(5,6)7)28-15-19-30(20-16-28)38-26(4)36-24-12-10-2/h13-20,25-26H,9-12,21-24H2,1-8H3.
What are the key properties of tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate?
tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate has a molecular weight of 542.76 g/mol, XLogP of 8.20, 17 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-(1-butoxyethoxy)phenyl]pentanoate is sourced from PubChem (CID 15375049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).