5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid

C21H30O4 — CID 155737189

IUPAC5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid
SMILESCCCC1=CC(O)C2C=CC(C)(CCCC=C(C)C)OC2=C1C(=O)O
InChIInChI=1S/C21H30O4/c1-5-8-15-13-17(22)16-10-12-21(4,11-7-6-9-14(2)3)25-19(16)18(15)20(23)24/h9-10,12-13,16-17,22H,5-8,11H2,1-4H3,(H,23,24)
InChIKeyDEPASILMQOYETF-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.52
Rot. Bonds7

About 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid

5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid (PubChem CID 155737189) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid
PubChem CID155737189
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid
SMILESCCCC1=CC(O)C2C=CC(C)(CCCC=C(C)C)OC2=C1C(=O)O
InChIInChI=1S/C21H30O4/c1-5-8-15-13-17(22)16-10-12-21(4,11-7-6-9-14(2)3)25-19(16)18(15)20(23)24/h9-10,12-13,16-17,22H,5-8,11H2,1-4H3,(H,23,24)
InChIKeyDEPASILMQOYETF-UHFFFAOYSA-N
XLogP4.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid?
The IUPAC name of 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid (CID 155737189) is 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid is CCCC1=CC(O)C2C=CC(C)(CCCC=C(C)C)OC2=C1C(=O)O.
What is the InChIKey of 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid?
The InChIKey is DEPASILMQOYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-8-15-13-17(22)16-10-12-21(4,11-7-6-9-14(2)3)25-19(16)18(15)20(23)24/h9-10,12-13,16-17,22H,5-8,11H2,1-4H3,(H,23,24).
What are the key properties of 5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid?
5-hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.52, 7 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-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid is sourced from PubChem (CID 155737189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).