5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate

C24H42Br2O7 — CID 158256736

IUPAC5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate
SMILESCC(CCBr)CC(=O)O.CC(CCBr)CC(=O)OCC1(C)COC1.CC1(CO)COC1.[2H]C#C
InChIInChI=1S/C11H19BrO3.C6H11BrO2.C5H10O2.C2H2/c1-9(3-4-12)5-10(13)15-8-11(2)6-14-7-11;1-5(2-3-7)4-6(8)9;1-5(2-6)3-7-4-5;1-2/h9H,3-8H2,1-2H3;5H,2-4H2,1H3,(H,8,9);6H,2-4H2,1H3;1-2H/i;;;1D
InChIKeyGHJJWQZGPSYIDB-PBJKEDEQSA-N
MW603.41 g/mol
LogP4.52
Rot. Bonds11

About 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate

5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate (PubChem CID 158256736) has the molecular formula C24H42Br2O7 and a molecular weight of 603.41 g/mol. Its IUPAC name is 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate.

Molecular Properties

Compound Name5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate
PubChem CID158256736
Molecular FormulaC24H42Br2O7
Molecular Weight603.41 g/mol
Exact Mass601.14
IUPAC Name5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate
SMILESCC(CCBr)CC(=O)O.CC(CCBr)CC(=O)OCC1(C)COC1.CC1(CO)COC1.[2H]C#C
InChIInChI=1S/C11H19BrO3.C6H11BrO2.C5H10O2.C2H2/c1-9(3-4-12)5-10(13)15-8-11(2)6-14-7-11;1-5(2-3-7)4-6(8)9;1-5(2-6)3-7-4-5;1-2/h9H,3-8H2,1-2H3;5H,2-4H2,1H3,(H,8,9);6H,2-4H2,1H3;1-2H/i;;;1D
InChIKeyGHJJWQZGPSYIDB-PBJKEDEQSA-N
XLogP4.52
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate?
The IUPAC name of 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate (CID 158256736) is 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate.
What is the SMILES notation for 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate?
The canonical SMILES for 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate is CC(CCBr)CC(=O)O.CC(CCBr)CC(=O)OCC1(C)COC1.CC1(CO)COC1.[2H]C#C.
What is the InChIKey of 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate?
The InChIKey is GHJJWQZGPSYIDB-PBJKEDEQSA-N. The full InChI is InChI=1S/C11H19BrO3.C6H11BrO2.C5H10O2.C2H2/c1-9(3-4-12)5-10(13)15-8-11(2)6-14-7-11;1-5(2-3-7)4-6(8)9;1-5(2-6)3-7-4-5;1-2/h9H,3-8H2,1-2H3;5H,2-4H2,1H3,(H,8,9);6H,2-4H2,1H3;1-2H/i;;;1D.
What are the key properties of 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate?
5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate has a molecular weight of 603.41 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methylpentanoic acid;deuterioethyne;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 5-bromo-3-methylpentanoate is sourced from PubChem (CID 158256736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).