sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate

C17H23NaO4 — CID 71510863

IUPACsodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
SMILESCCCCCc1cc(O)c(CC=C(C)C)c(O)c1C(=O)[O-].[Na+]
InChIInChI=1S/C17H24O4.Na/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;+1/p-1
InChIKeyIVSMDMHAJXVDRW-UHFFFAOYSA-M
MW314.36 g/mol
LogP-0.29
Rot. Bonds7

About sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate

sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate (PubChem CID 71510863) has the molecular formula C17H23NaO4 and a molecular weight of 314.36 g/mol. Its IUPAC name is sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate.

Molecular Properties

Compound Namesodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
PubChem CID71510863
Molecular FormulaC17H23NaO4
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Namesodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
SMILESCCCCCc1cc(O)c(CC=C(C)C)c(O)c1C(=O)[O-].[Na+]
InChIInChI=1S/C17H24O4.Na/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;+1/p-1
InChIKeyIVSMDMHAJXVDRW-UHFFFAOYSA-M
XLogP-0.29
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
CID 167443282
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
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-heptyl-6-(3-methylbut-2-enyl)benzene-1,2,4-triol
CID 163084738
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
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]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
CID 146453765
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
CID 156744302
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
CID 175940315

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate?
The IUPAC name of sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate (CID 71510863) is sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate.
What is the SMILES notation for sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate?
The canonical SMILES for sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate is CCCCCc1cc(O)c(CC=C(C)C)c(O)c1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate?
The InChIKey is IVSMDMHAJXVDRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24O4.Na/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;+1/p-1.
What are the key properties of sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate?
sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate has a molecular weight of 314.36 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate is sourced from PubChem (CID 71510863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).