5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid

C22H30O4 — CID 130433429

IUPAC5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
SMILESCCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C22H30O4/c1-5-6-7-10-16-14-18(23)17-11-13-22(4,12-8-9-15(2)3)26-20(17)19(16)21(24)25/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)
InChIKeyLVVBWLIVGSVZPM-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.73
Rot. Bonds8

About 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid

5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid (PubChem CID 130433429) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
PubChem CID130433429
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
SMILESCCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C22H30O4/c1-5-6-7-10-16-14-18(23)17-11-13-22(4,12-8-9-15(2)3)26-20(17)19(16)21(24)25/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)
InChIKeyLVVBWLIVGSVZPM-UHFFFAOYSA-N
XLogP5.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
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

5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
CID 138555107
2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
CID 139310392
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
CID 163016024
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 161370734
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
holmium;2-methyl-2-(4-methylpent-3-enyl)-7-propyl-5H-chromen-5-ide-8-carboxylic acid
CID 156732157
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 159781765
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid?
The IUPAC name of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid (CID 130433429) is 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid is CCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)C=C2.
What is the InChIKey of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid?
The InChIKey is LVVBWLIVGSVZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18(23)17-11-13-22(4,12-8-9-15(2)3)26-20(17)19(16)21(24)25/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25).
What are the key properties of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid?
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid is sourced from PubChem (CID 130433429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).