dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride

C27H60Mg2O — CID 174374090

IUPACdimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride
SMILESCCCCCCCCC(CCCC)(CCCCCCC)C(CCCC)C(C)O.[H-].[H-].[H-].[H-].[Mg+2].[Mg+2]
InChIInChI=1S/C27H56O.2Mg.4H/c1-6-10-14-16-18-20-24-27(22-13-9-4,23-19-17-15-11-7-2)26(25(5)28)21-12-8-3;;;;;;/h25-26,28H,6-24H2,1-5H3;;;;;;/q;2*+2;4*-1
InChIKeyPCCBLNAQOBWRKX-UHFFFAOYSA-N
MW449.39 g/mol
LogP9.15
Rot. Bonds21

About dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride

dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride (PubChem CID 174374090) has the molecular formula C27H60Mg2O and a molecular weight of 449.39 g/mol. Its IUPAC name is dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride.

Molecular Properties

Compound Namedimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride
PubChem CID174374090
Molecular FormulaC27H60Mg2O
Molecular Weight449.39 g/mol
Exact Mass448.43
IUPAC Namedimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride
SMILESCCCCCCCCC(CCCC)(CCCCCCC)C(CCCC)C(C)O.[H-].[H-].[H-].[H-].[Mg+2].[Mg+2]
InChIInChI=1S/C27H56O.2Mg.4H/c1-6-10-14-16-18-20-24-27(22-13-9-4,23-19-17-15-11-7-2)26(25(5)28)21-12-8-3;;;;;;/h25-26,28H,6-24H2,1-5H3;;;;;;/q;2*+2;4*-1
InChIKeyPCCBLNAQOBWRKX-UHFFFAOYSA-N
XLogP9.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2-diethyloctane-1,1-diol
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5-ethyl-5-propan-2-yltetradecane
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(2R,3S)-dodecane-2,3-diol
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2-hexyl-2-propan-2-ylpropane-1,3-diol
CID 79450743
2-heptyl-2-propan-2-ylpropane-1,3-diol
CID 79450915
2-decyl-2-propan-2-ylpropane-1,3-diol
CID 79450466
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
3,3-diethyl-2-methyldodecane
CID 151072312
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride?
The IUPAC name of dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride (CID 174374090) is dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride.
What is the SMILES notation for dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride?
The canonical SMILES for dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride is CCCCCCCCC(CCCC)(CCCCCCC)C(CCCC)C(C)O.[H-].[H-].[H-].[H-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride?
The InChIKey is PCCBLNAQOBWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O.2Mg.4H/c1-6-10-14-16-18-20-24-27(22-13-9-4,23-19-17-15-11-7-2)26(25(5)28)21-12-8-3;;;;;;/h25-26,28H,6-24H2,1-5H3;;;;;;/q;2*+2;4*-1.
What are the key properties of dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride?
dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride has a molecular weight of 449.39 g/mol, XLogP of 9.15, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;3,4-dibutyl-4-heptyldodecan-2-ol;hydride is sourced from PubChem (CID 174374090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).