dibenzyl 2-hexyl-2-nonylpropanedioate

C32H46O4 — CID 70122186

IUPACdibenzyl 2-hexyl-2-nonylpropanedioate
SMILESCCCCCCCCCC(CCCCCC)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H46O4/c1-3-5-7-9-10-11-19-25-32(24-18-8-6-4-2,30(33)35-26-28-20-14-12-15-21-28)31(34)36-27-29-22-16-13-17-23-29/h12-17,20-23H,3-11,18-19,24-27H2,1-2H3
InChIKeyLXHRURAYWISZTC-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.57
Rot. Bonds19

About dibenzyl 2-hexyl-2-nonylpropanedioate

dibenzyl 2-hexyl-2-nonylpropanedioate (PubChem CID 70122186) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is dibenzyl 2-hexyl-2-nonylpropanedioate.

Molecular Properties

Compound Namedibenzyl 2-hexyl-2-nonylpropanedioate
PubChem CID70122186
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Namedibenzyl 2-hexyl-2-nonylpropanedioate
SMILESCCCCCCCCCC(CCCCCC)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H46O4/c1-3-5-7-9-10-11-19-25-32(24-18-8-6-4-2,30(33)35-26-28-20-14-12-15-21-28)31(34)36-27-29-22-16-13-17-23-29/h12-17,20-23H,3-11,18-19,24-27H2,1-2H3
InChIKeyLXHRURAYWISZTC-UHFFFAOYSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948
benzyl acetate;dodecane
CID 138609592
benzyl 2-formyl-13-oxo-2-undecyltridecanoate
CID 174337403
benzyl heptadecanoate
CID 522569
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
benzyl 2-amino-2-methylpentanoate
CID 61276990
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-hexyl-2-nonylpropanedioate?
The IUPAC name of dibenzyl 2-hexyl-2-nonylpropanedioate (CID 70122186) is dibenzyl 2-hexyl-2-nonylpropanedioate.
What is the SMILES notation for dibenzyl 2-hexyl-2-nonylpropanedioate?
The canonical SMILES for dibenzyl 2-hexyl-2-nonylpropanedioate is CCCCCCCCCC(CCCCCC)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-hexyl-2-nonylpropanedioate?
The InChIKey is LXHRURAYWISZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-3-5-7-9-10-11-19-25-32(24-18-8-6-4-2,30(33)35-26-28-20-14-12-15-21-28)31(34)36-27-29-22-16-13-17-23-29/h12-17,20-23H,3-11,18-19,24-27H2,1-2H3.
What are the key properties of dibenzyl 2-hexyl-2-nonylpropanedioate?
dibenzyl 2-hexyl-2-nonylpropanedioate has a molecular weight of 494.72 g/mol, XLogP of 8.57, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-hexyl-2-nonylpropanedioate is sourced from PubChem (CID 70122186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).