5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid

C22H32O4 — CID 138555107

IUPAC5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
SMILESCCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)CC2
InChIInChI=1S/C22H32O4/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/h9,14,23H,5-8,10-13H2,1-4H3,(H,24,25)
InChIKeyLFQXDELXRZIEQO-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.65
Rot. Bonds8

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

5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid (PubChem CID 138555107) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
PubChem CID138555107
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid
SMILESCCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)CC2
InChIInChI=1S/C22H32O4/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/h9,14,23H,5-8,10-13H2,1-4H3,(H,24,25)
InChIKeyLFQXDELXRZIEQO-UHFFFAOYSA-N
XLogP5.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.65
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'}

Analyze 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid 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
[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone
CID 164625982
2-methyl-2-(4-methylpent-3-enyl)-7-propyl-3,4-dihydrochromen-5-ol
CID 142555224
[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 162875840
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran
CID 143749100
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 122182281
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
(2S)-2,5,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 93481605
(2R)-2,5,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242636
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid?
The IUPAC name of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid (CID 138555107) is 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid is CCCCCc1cc(O)c2c(c1C(=O)O)OC(C)(CCC=C(C)C)CC2.
What is the InChIKey of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid?
The InChIKey is LFQXDELXRZIEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/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/h9,14,23H,5-8,10-13H2,1-4H3,(H,24,25).
What are the key properties of 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid?
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-3,4-dihydrochromene-8-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 5.65, 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-pentyl-3,4-dihydrochromene-8-carboxylic acid is sourced from PubChem (CID 138555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).