4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate

C21H32O4 — CID 175438683

IUPAC4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
SMILESCCCCCC(C(=O)OC(C)(C)C)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4/c1-6-7-9-14-18(20(23)25-21(3,4)5)16(2)19(22)24-15-17-12-10-8-11-13-17/h8,10-13,16,18H,6-7,9,14-15H2,1-5H3
InChIKeyJLNSZBJSEOPYMB-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.90
Rot. Bonds9

About 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate

4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate (PubChem CID 175438683) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
PubChem CID175438683
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
SMILESCCCCCC(C(=O)OC(C)(C)C)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4/c1-6-7-9-14-18(20(23)25-21(3,4)5)16(2)19(22)24-15-17-12-10-8-11-13-17/h8,10-13,16,18H,6-7,9,14-15H2,1-5H3
InChIKeyJLNSZBJSEOPYMB-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-decyldodecanoate
CID 129279401
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
benzyl 2-propyldecanoate
CID 175305414
benzyl (2S)-2-[ethyl-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 67291803
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
benzyl 2-butylhexanoate
CID 175287311
benzyl 2-hydroxydecanoate
CID 139390218
benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
CID 11337930
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate (CID 175438683) is 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate is CCCCCC(C(=O)OC(C)(C)C)C(C)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate?
The InChIKey is JLNSZBJSEOPYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-7-9-14-18(20(23)25-21(3,4)5)16(2)19(22)24-15-17-12-10-8-11-13-17/h8,10-13,16,18H,6-7,9,14-15H2,1-5H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate?
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate has a molecular weight of 348.48 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate is sourced from PubChem (CID 175438683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).