3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate

C15H27BrO4 — CID 129387790

IUPAC3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
SMILESCOC(=O)[C@H](CCCCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27BrO4/c1-15(2,3)20-14(18)12(13(17)19-4)10-8-6-5-7-9-11-16/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyFOTZBRYGOFYCQA-LBPRGKRZSA-N
MW351.28 g/mol
LogP3.85
Rot. Bonds9

About 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate

3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate (PubChem CID 129387790) has the molecular formula C15H27BrO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
PubChem CID129387790
Molecular FormulaC15H27BrO4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
SMILESCOC(=O)[C@H](CCCCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27BrO4/c1-15(2,3)20-14(18)12(13(17)19-4)10-8-6-5-7-9-11-16/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyFOTZBRYGOFYCQA-LBPRGKRZSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
CID 174531674
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
dimethyl 2-dodecylpropanedioate
CID 158514957
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate (CID 129387790) is 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate is COC(=O)[C@H](CCCCCCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate?
The InChIKey is FOTZBRYGOFYCQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27BrO4/c1-15(2,3)20-14(18)12(13(17)19-4)10-8-6-5-7-9-11-16/h12H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate?
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate has a molecular weight of 351.28 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate is sourced from PubChem (CID 129387790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).