bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate

C23H32O8 — CID 159528146

IUPACbis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
SMILESC=CC(=O)Oc1cc(C(=O)OC(C)OCCCC)cc(C(=O)OC(C)OCCCC)c1
InChIInChI=1S/C23H32O8/c1-6-9-11-27-16(4)29-22(25)18-13-19(15-20(14-18)31-21(24)8-3)23(26)30-17(5)28-12-10-7-2/h8,13-17H,3,6-7,9-12H2,1-2,4-5H3
InChIKeyMCQIMUHYOYPGSP-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.42
Rot. Bonds14

About bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate

bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate (PubChem CID 159528146) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
PubChem CID159528146
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Namebis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
SMILESC=CC(=O)Oc1cc(C(=O)OC(C)OCCCC)cc(C(=O)OC(C)OCCCC)c1
InChIInChI=1S/C23H32O8/c1-6-9-11-27-16(4)29-22(25)18-13-19(15-20(14-18)31-21(24)8-3)23(26)30-17(5)28-12-10-7-2/h8,13-17H,3,6-7,9-12H2,1-2,4-5H3
InChIKeyMCQIMUHYOYPGSP-UHFFFAOYSA-N
XLogP4.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate
CID 150298337
ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
CID 155571960
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-butylphenyl) prop-2-enoate
CID 23635599
1-ethoxyethyl 4-ethenylbenzoate
CID 23124798
1-(3-chlorooctoxy)ethyl prop-2-enoate
CID 122446752
(4-propanoylphenyl) prop-2-enoate
CID 86070287
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004

Frequently Asked Questions

What is the IUPAC name of bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate (CID 159528146) is bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate is C=CC(=O)Oc1cc(C(=O)OC(C)OCCCC)cc(C(=O)OC(C)OCCCC)c1.
What is the InChIKey of bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate?
The InChIKey is MCQIMUHYOYPGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-6-9-11-27-16(4)29-22(25)18-13-19(15-20(14-18)31-21(24)8-3)23(26)30-17(5)28-12-10-7-2/h8,13-17H,3,6-7,9-12H2,1-2,4-5H3.
What are the key properties of bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate?
bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate has a molecular weight of 436.50 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 159528146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).