5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane

C21H30O4 — CID 160826547

IUPAC5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
SMILESC.CCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C20H26O4.CH4/c1-5-7-14-12-16(21)15-9-11-20(4,10-6-8-13(2)3)24-18(15)17(14)19(22)23;/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23);1H4
InChIKeySGGCSADVGYSHGU-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.59
Rot. Bonds6

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

5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane (PubChem CID 160826547) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane.

Molecular Properties

Compound Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
PubChem CID160826547
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
SMILESC.CCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C20H26O4.CH4/c1-5-7-14-12-16(21)15-9-11-20(4,10-6-8-13(2)3)24-18(15)17(14)19(22)23;/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23);1H4
InChIKeySGGCSADVGYSHGU-UHFFFAOYSA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane?
The IUPAC name of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane (CID 160826547) is 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane.
What is the SMILES notation for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane?
The canonical SMILES for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane is C.CCCc1cc(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-propylchromene-8-carboxylic acid;methane?
The InChIKey is SGGCSADVGYSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4.CH4/c1-5-7-14-12-16(21)15-9-11-20(4,10-6-8-13(2)3)24-18(15)17(14)19(22)23;/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23);1H4.
What are the key properties of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane?
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane has a molecular weight of 346.47 g/mol, XLogP of 5.59, 6 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-propylchromene-8-carboxylic acid;methane is sourced from PubChem (CID 160826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).