3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate

C19H28O4 — CID 174832525

IUPAC3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
SMILESCCCCC(CCCC)(C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-4-6-13-19(14-7-5-2,17(20)22-3)18(21)23-15-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3
InChIKeyORDSDWUAPUVNFB-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.27
Rot. Bonds10

About 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate

3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate (PubChem CID 174832525) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
PubChem CID174832525
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
SMILESCCCCC(CCCC)(C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-4-6-13-19(14-7-5-2,17(20)22-3)18(21)23-15-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3
InChIKeyORDSDWUAPUVNFB-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
CID 23275711
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
CID 152646793
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
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 2-amino-2-methylpentanoate
CID 61276990
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate (CID 174832525) is 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate is CCCCC(CCCC)(C(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate?
The InChIKey is ORDSDWUAPUVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-6-13-19(14-7-5-2,17(20)22-3)18(21)23-15-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate?
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate is sourced from PubChem (CID 174832525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).