dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate

C25H40O4 — CID 141391876

IUPACdipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
SMILESCCCCCOC(=O)C(CCC(C)C)(Cc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C25H40O4/c1-5-7-12-18-28-23(26)25(17-16-21(3)4,20-22-14-10-9-11-15-22)24(27)29-19-13-8-6-2/h9-11,14-15,21H,5-8,12-13,16-20H2,1-4H3
InChIKeyNAGRUIOJVSNUID-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.12
Rot. Bonds15

About dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate

dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate (PubChem CID 141391876) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate.

Molecular Properties

Compound Namedipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
PubChem CID141391876
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namedipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
SMILESCCCCCOC(=O)C(CCC(C)C)(Cc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C25H40O4/c1-5-7-12-18-28-23(26)25(17-16-21(3)4,20-22-14-10-9-11-15-22)24(27)29-19-13-8-6-2/h9-11,14-15,21H,5-8,12-13,16-20H2,1-4H3
InChIKeyNAGRUIOJVSNUID-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.12
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

dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
butyl 2-benzyl-2-butylhexanoate
CID 57035745
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate?
The IUPAC name of dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate (CID 141391876) is dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate.
What is the SMILES notation for dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate?
The canonical SMILES for dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate is CCCCCOC(=O)C(CCC(C)C)(Cc1ccccc1)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate?
The InChIKey is NAGRUIOJVSNUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-7-12-18-28-23(26)25(17-16-21(3)4,20-22-14-10-9-11-15-22)24(27)29-19-13-8-6-2/h9-11,14-15,21H,5-8,12-13,16-20H2,1-4H3.
What are the key properties of dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate?
dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate is sourced from PubChem (CID 141391876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).