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

C20H30O4 — CID 174832526

IUPAC3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
SMILESCCCCC(CCCC)(C(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-4-7-14-20(15-8-5-2,18(21)23-6-3)19(22)24-16-17-12-10-9-11-13-17/h9-13H,4-8,14-16H2,1-3H3
InChIKeyNCCHBDFKNGAHMA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.66
Rot. Bonds11

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

3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate (PubChem CID 174832526) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
PubChem CID174832526
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
SMILESCCCCC(CCCC)(C(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-4-7-14-20(15-8-5-2,18(21)23-6-3)19(22)24-16-17-12-10-9-11-13-17/h9-13H,4-8,14-16H2,1-3H3
InChIKeyNCCHBDFKNGAHMA-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
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
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate (CID 174832526) is 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate is CCCCC(CCCC)(C(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate?
The InChIKey is NCCHBDFKNGAHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-14-20(15-8-5-2,18(21)23-6-3)19(22)24-16-17-12-10-9-11-13-17/h9-13H,4-8,14-16H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate?
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.66, 11 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-ethyl 2,2-dibutylpropanedioate is sourced from PubChem (CID 174832526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).