dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate

C35H60O5 — CID 170432857

IUPACdioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCCCOCc1ccccc1)C(=O)OCCCCCCCC
InChIInChI=1S/C35H60O5/c1-4-6-8-10-16-23-29-39-33(36)35(3,34(37)40-30-24-17-11-9-7-5-2)27-21-14-12-13-15-22-28-38-31-32-25-19-18-20-26-32/h18-20,25-26H,4-17,21-24,27-31H2,1-3H3
InChIKeyQWOMQZXQGJHQKZ-UHFFFAOYSA-N
MW560.86 g/mol
LogP9.75
Rot. Bonds27

About dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate

dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate (PubChem CID 170432857) has the molecular formula C35H60O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate.

Molecular Properties

Compound Namedioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
PubChem CID170432857
Molecular FormulaC35H60O5
Molecular Weight560.86 g/mol
Exact Mass560.44
IUPAC Namedioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCCCOCc1ccccc1)C(=O)OCCCCCCCC
InChIInChI=1S/C35H60O5/c1-4-6-8-10-16-23-29-39-33(36)35(3,34(37)40-30-24-17-11-9-7-5-2)27-21-14-12-13-15-22-28-38-31-32-25-19-18-20-26-32/h18-20,25-26H,4-17,21-24,27-31H2,1-3H3
InChIKeyQWOMQZXQGJHQKZ-UHFFFAOYSA-N
XLogP9.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 150503047
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2-dodecoxyethoxymethylbenzene
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dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
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Frequently Asked Questions

What is the IUPAC name of dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate?
The IUPAC name of dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate (CID 170432857) is dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate.
What is the SMILES notation for dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate?
The canonical SMILES for dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate is CCCCCCCCOC(=O)C(C)(CCCCCCCCOCc1ccccc1)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate?
The InChIKey is QWOMQZXQGJHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O5/c1-4-6-8-10-16-23-29-39-33(36)35(3,34(37)40-30-24-17-11-9-7-5-2)27-21-14-12-13-15-22-28-38-31-32-25-19-18-20-26-32/h18-20,25-26H,4-17,21-24,27-31H2,1-3H3.
What are the key properties of dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate?
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate has a molecular weight of 560.86 g/mol, XLogP of 9.75, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate is sourced from PubChem (CID 170432857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).