magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid

C17H24MgO4+2 — CID 71510865

IUPACmagnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(CC=C(C)C)c(O)c1C(=O)O.[Mg+2]
InChIInChI=1S/C17H24O4.Mg/c1-4-5-6-7-12-10-14(18)13(9-8-11(2)3)16(19)15(12)17(20)21;/h8,10,18-19H,4-7,9H2,1-3H3,(H,20,21);/q;+2
InChIKeyYBPNXULJGHCHHT-UHFFFAOYSA-N
MW316.68 g/mol
LogP3.66
Rot. Bonds7

About magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid

magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid (PubChem CID 71510865) has the molecular formula C17H24MgO4+2 and a molecular weight of 316.68 g/mol. Its IUPAC name is magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid.

Molecular Properties

Compound Namemagnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
PubChem CID71510865
Molecular FormulaC17H24MgO4+2
Molecular Weight316.68 g/mol
Exact Mass316.15
IUPAC Namemagnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(CC=C(C)C)c(O)c1C(=O)O.[Mg+2]
InChIInChI=1S/C17H24O4.Mg/c1-4-5-6-7-12-10-14(18)13(9-8-11(2)3)16(19)15(12)17(20)21;/h8,10,18-19H,4-7,9H2,1-3H3,(H,20,21);/q;+2
InChIKeyYBPNXULJGHCHHT-UHFFFAOYSA-N
XLogP3.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.68
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
CID 167443282
sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
CID 71510863
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
CID 146453765
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
3-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol
CID 163084738
2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid
CID 166714650
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958

Frequently Asked Questions

What is the IUPAC name of magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
The IUPAC name of magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid (CID 71510865) is magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid.
What is the SMILES notation for magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
The canonical SMILES for magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid is CCCCCc1cc(O)c(CC=C(C)C)c(O)c1C(=O)O.[Mg+2].
What is the InChIKey of magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
The InChIKey is YBPNXULJGHCHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.Mg/c1-4-5-6-7-12-10-14(18)13(9-8-11(2)3)16(19)15(12)17(20)21;/h8,10,18-19H,4-7,9H2,1-3H3,(H,20,21);/q;+2.
What are the key properties of magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid has a molecular weight of 316.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid is sourced from PubChem (CID 71510865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).