2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid

C20H26O4 — CID 139310392

IUPAC2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
SMILESC=CCCC1(C)C=Cc2c(cc(CCCCC)c(C(=O)O)c2O)O1
InChIInChI=1S/C20H26O4/c1-4-6-8-9-14-13-16-15(18(21)17(14)19(22)23)10-12-20(3,24-16)11-7-5-2/h5,10,12-13,21H,2,4,6-9,11H2,1,3H3,(H,22,23)
InChIKeyCXSQJEQMWDYQRJ-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.95
Rot. Bonds8

About 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid

2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid (PubChem CID 139310392) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid.

Molecular Properties

Compound Name2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
PubChem CID139310392
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
SMILESC=CCCC1(C)C=Cc2c(cc(CCCCC)c(C(=O)O)c2O)O1
InChIInChI=1S/C20H26O4/c1-4-6-8-9-14-13-16-15(18(21)17(14)19(22)23)10-12-20(3,24-16)11-7-5-2/h5,10,12-13,21H,2,4,6-9,11H2,1,3H3,(H,22,23)
InChIKeyCXSQJEQMWDYQRJ-UHFFFAOYSA-N
XLogP4.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.95
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-pentylchromene-8-carboxylic acid
CID 130433429
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
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
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;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
(1R,12S,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 129105813
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366459

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid?
The IUPAC name of 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid (CID 139310392) is 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid.
What is the SMILES notation for 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid?
The canonical SMILES for 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid is C=CCCC1(C)C=Cc2c(cc(CCCCC)c(C(=O)O)c2O)O1.
What is the InChIKey of 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid?
The InChIKey is CXSQJEQMWDYQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-6-8-9-14-13-16-15(18(21)17(14)19(22)23)10-12-20(3,24-16)11-7-5-2/h5,10,12-13,21H,2,4,6-9,11H2,1,3H3,(H,22,23).
What are the key properties of 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid?
2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid is sourced from PubChem (CID 139310392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).