ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate

C28H42O10 — CID 11512186

IUPACditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
SMILESCCOC(=O)CCCOc1cc(OCCCC(=O)OCC)c(C(=O)OC(C)(C)C)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H42O10/c1-9-33-23(29)13-11-15-35-21-18-22(36-16-12-14-24(30)34-10-2)20(26(32)38-28(6,7)8)17-19(21)25(31)37-27(3,4)5/h17-18H,9-16H2,1-8H3
InChIKeyAANJOHVXXXOBCY-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.04
Rot. Bonds14

About ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate

ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate (PubChem CID 11512186) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
PubChem CID11512186
Molecular FormulaC28H42O10
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Nameditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
SMILESCCOC(=O)CCCOc1cc(OCCCC(=O)OCC)c(C(=O)OC(C)(C)C)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H42O10/c1-9-33-23(29)13-11-15-35-21-18-22(36-16-12-14-24(30)34-10-2)20(26(32)38-28(6,7)8)17-19(21)25(31)37-27(3,4)5/h17-18H,9-16H2,1-8H3
InChIKeyAANJOHVXXXOBCY-UHFFFAOYSA-N
XLogP5.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
CID 142439859
tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
CID 140540570
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate (CID 11512186) is ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate is CCOC(=O)CCCOc1cc(OCCCC(=O)OCC)c(C(=O)OC(C)(C)C)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate?
The InChIKey is AANJOHVXXXOBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O10/c1-9-33-23(29)13-11-15-35-21-18-22(36-16-12-14-24(30)34-10-2)20(26(32)38-28(6,7)8)17-19(21)25(31)37-27(3,4)5/h17-18H,9-16H2,1-8H3.
What are the key properties of ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate?
ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate has a molecular weight of 538.63 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 11512186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).