bis(4-hexoxyphenyl) (E)-but-2-enedioate

C28H36O6 — CID 21029008

IUPACbis(4-hexoxyphenyl) (E)-but-2-enedioate
SMILESCCCCCCOc1ccc(OC(=O)/C=C/C(=O)Oc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C28H36O6/c1-3-5-7-9-21-31-23-11-15-25(16-12-23)33-27(29)19-20-28(30)34-26-17-13-24(14-18-26)32-22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3/b20-19+
InChIKeyKKMYEEAPRDOPBX-FMQUCBEESA-N
MW468.59 g/mol
LogP6.67
Rot. Bonds16

About bis(4-hexoxyphenyl) (E)-but-2-enedioate

bis(4-hexoxyphenyl) (E)-but-2-enedioate (PubChem CID 21029008) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is bis(4-hexoxyphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-hexoxyphenyl) (E)-but-2-enedioate
PubChem CID21029008
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Namebis(4-hexoxyphenyl) (E)-but-2-enedioate
SMILESCCCCCCOc1ccc(OC(=O)/C=C/C(=O)Oc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C28H36O6/c1-3-5-7-9-21-31-23-11-15-25(16-12-23)33-27(29)19-20-28(30)34-26-17-13-24(14-18-26)32-22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3/b20-19+
InChIKeyKKMYEEAPRDOPBX-FMQUCBEESA-N
XLogP6.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of bis(4-hexoxyphenyl) (E)-but-2-enedioate?
The IUPAC name of bis(4-hexoxyphenyl) (E)-but-2-enedioate (CID 21029008) is bis(4-hexoxyphenyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-hexoxyphenyl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-hexoxyphenyl) (E)-but-2-enedioate is CCCCCCOc1ccc(OC(=O)/C=C/C(=O)Oc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of bis(4-hexoxyphenyl) (E)-but-2-enedioate?
The InChIKey is KKMYEEAPRDOPBX-FMQUCBEESA-N. The full InChI is InChI=1S/C28H36O6/c1-3-5-7-9-21-31-23-11-15-25(16-12-23)33-27(29)19-20-28(30)34-26-17-13-24(14-18-26)32-22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3/b20-19+.
What are the key properties of bis(4-hexoxyphenyl) (E)-but-2-enedioate?
bis(4-hexoxyphenyl) (E)-but-2-enedioate has a molecular weight of 468.59 g/mol, XLogP of 6.67, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hexoxyphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 21029008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).