3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate

C21H32O4 — CID 175174743

IUPAC3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OCCC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4/c1-5-13-21(14-6-2,19(22)24-15-12-17(3)4)20(23)25-16-18-10-8-7-9-11-18/h7-11,17H,5-6,12-16H2,1-4H3
InChIKeyOLBWPNIAZQYMJO-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.91
Rot. Bonds11

About 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate

3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate (PubChem CID 175174743) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
PubChem CID175174743
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OCCC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4/c1-5-13-21(14-6-2,19(22)24-15-12-17(3)4)20(23)25-16-18-10-8-7-9-11-18/h7-11,17H,5-6,12-16H2,1-4H3
InChIKeyOLBWPNIAZQYMJO-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.91
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-dipropylpropanedioate
CID 175178749
3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
CID 174949009
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
1-O-(3-methylbutyl) 3-O-prop-2-enyl 2,2-dipropylpropanedioate
CID 175122180
dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
CID 141391876
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl 2-amino-2-methylpentanoate
CID 61276990
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
3-methylbutyl 2-phenylacetate
CID 7600
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate (CID 175174743) is 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate is CCCC(CCC)(C(=O)OCCC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate?
The InChIKey is OLBWPNIAZQYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-13-21(14-6-2,19(22)24-15-12-17(3)4)20(23)25-16-18-10-8-7-9-11-18/h7-11,17H,5-6,12-16H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate?
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate has a molecular weight of 348.48 g/mol, XLogP of 4.91, 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-(3-methylbutyl) 2,2-dipropylpropanedioate is sourced from PubChem (CID 175174743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).