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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
holmium;2-methyl-2-(4-methylpent-3-enyl)-7-propyl-5H-chromen-5-ide-8-carboxylic acid
CID 156732157
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
(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
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
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
CID 138555107
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
CID 163016024
5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid
CID 177390400

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).