bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate

C30H42O8 — CID 69172633

IUPACbis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCOCCOCCc1ccccc1)OCCOCCOCCc1ccccc1
InChIInChI=1S/C30H42O8/c31-29(37-25-23-35-21-19-33-17-15-27-9-3-1-4-10-27)13-7-8-14-30(32)38-26-24-36-22-20-34-18-16-28-11-5-2-6-12-28/h1-6,9-12H,7-8,13-26H2
InChIKeyYQIZKMBAJQSLJC-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.18
Rot. Bonds23

About bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate

bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate (PubChem CID 69172633) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
PubChem CID69172633
Molecular FormulaC30H42O8
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Namebis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCOCCOCCc1ccccc1)OCCOCCOCCc1ccccc1
InChIInChI=1S/C30H42O8/c31-29(37-25-23-35-21-19-33-17-15-27-9-3-1-4-10-27)13-7-8-14-30(32)38-26-24-36-22-20-34-18-16-28-11-5-2-6-12-28/h1-6,9-12H,7-8,13-26H2
InChIKeyYQIZKMBAJQSLJC-UHFFFAOYSA-N
XLogP4.18
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-phenylethyl 4-methoxybutanoate
CID 78885647
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate?
The IUPAC name of bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate (CID 69172633) is bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate.
What is the SMILES notation for bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate?
The canonical SMILES for bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate is O=C(CCCCC(=O)OCCOCCOCCc1ccccc1)OCCOCCOCCc1ccccc1.
What is the InChIKey of bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate?
The InChIKey is YQIZKMBAJQSLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O8/c31-29(37-25-23-35-21-19-33-17-15-27-9-3-1-4-10-27)13-7-8-14-30(32)38-26-24-36-22-20-34-18-16-28-11-5-2-6-12-28/h1-6,9-12H,7-8,13-26H2.
What are the key properties of bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate?
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate has a molecular weight of 530.66 g/mol, XLogP of 4.18, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate is sourced from PubChem (CID 69172633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).