1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate

C21H32O4 — CID 175166959

IUPAC1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
SMILESCCC(CCCCCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4/c1-5-18(20(23)24-16-17-12-8-6-9-13-17)14-10-7-11-15-19(22)25-21(2,3)4/h6,8-9,12-13,18H,5,7,10-11,14-16H2,1-4H3
InChIKeyDMNVDKPDUSIKPY-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.05
Rot. Bonds10

About 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate

1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate (PubChem CID 175166959) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate.

Molecular Properties

Compound Name1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
PubChem CID175166959
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
SMILESCCC(CCCCCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4/c1-5-18(20(23)24-16-17-12-8-6-9-13-17)14-10-7-11-15-19(22)25-21(2,3)4/h6,8-9,12-13,18H,5,7,10-11,14-16H2,1-4H3
InChIKeyDMNVDKPDUSIKPY-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.05
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

7-phenylmethoxycarbonylnonanoic acid
CID 154313414
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
CID 160552493
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
benzyl 2-ethylnon-7-enoate
CID 151050476

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate?
The IUPAC name of 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate (CID 175166959) is 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate.
What is the SMILES notation for 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate?
The canonical SMILES for 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate is CCC(CCCCCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate?
The InChIKey is DMNVDKPDUSIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-18(20(23)24-16-17-12-8-6-9-13-17)14-10-7-11-15-19(22)25-21(2,3)4/h6,8-9,12-13,18H,5,7,10-11,14-16H2,1-4H3.
What are the key properties of 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate?
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate is sourced from PubChem (CID 175166959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).