magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride

C24H47BrMgO4 — CID 173346663

IUPACmagnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride
SMILESCCCCCCBr.CCCCCCC1(O)C(=O)C(OCCCC)=C1OCCCC.[H-].[H-].[Mg+2]
InChIInChI=1S/C18H32O4.C6H13Br.Mg.2H/c1-4-7-10-11-12-18(20)16(19)15(21-13-8-5-2)17(18)22-14-9-6-3;1-2-3-4-5-6-7;;;/h20H,4-14H2,1-3H3;2-6H2,1H3;;;/q;;+2;2*-1
InChIKeyWPMJNXUZMVWSFP-UHFFFAOYSA-N
MW503.85 g/mol
LogP6.92
Rot. Bonds17

About magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride

magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride (PubChem CID 173346663) has the molecular formula C24H47BrMgO4 and a molecular weight of 503.85 g/mol. Its IUPAC name is magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride.

Molecular Properties

Compound Namemagnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride
PubChem CID173346663
Molecular FormulaC24H47BrMgO4
Molecular Weight503.85 g/mol
Exact Mass502.25
IUPAC Namemagnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride
SMILESCCCCCCBr.CCCCCCC1(O)C(=O)C(OCCCC)=C1OCCCC.[H-].[H-].[Mg+2]
InChIInChI=1S/C18H32O4.C6H13Br.Mg.2H/c1-4-7-10-11-12-18(20)16(19)15(21-13-8-5-2)17(18)22-14-9-6-3;1-2-3-4-5-6-7;;;/h20H,4-14H2,1-3H3;2-6H2,1H3;;;/q;;+2;2*-1
InChIKeyWPMJNXUZMVWSFP-UHFFFAOYSA-N
XLogP6.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride?
The IUPAC name of magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride (CID 173346663) is magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride.
What is the SMILES notation for magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride?
The canonical SMILES for magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride is CCCCCCBr.CCCCCCC1(O)C(=O)C(OCCCC)=C1OCCCC.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride?
The InChIKey is WPMJNXUZMVWSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4.C6H13Br.Mg.2H/c1-4-7-10-11-12-18(20)16(19)15(21-13-8-5-2)17(18)22-14-9-6-3;1-2-3-4-5-6-7;;;/h20H,4-14H2,1-3H3;2-6H2,1H3;;;/q;;+2;2*-1.
What are the key properties of magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride?
magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride has a molecular weight of 503.85 g/mol, XLogP of 6.92, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride is sourced from PubChem (CID 173346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).