4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione

C20H26O4 — CID 176639772

IUPAC4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(CCC=C(C)C)C=C2O)C1=O
InChIInChI=1S/C20H26O4/c1-4-5-6-9-14-11-16(21)18-17(22)12-15(10-7-8-13(2)3)24-20(18)19(14)23/h8,11-12,15,22H,4-7,9-10H2,1-3H3
InChIKeyBKZYNDSHRUFAHJ-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.49
Rot. Bonds7

About 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione

4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione (PubChem CID 176639772) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione.

Molecular Properties

Compound Name4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
PubChem CID176639772
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(CCC=C(C)C)C=C2O)C1=O
InChIInChI=1S/C20H26O4/c1-4-5-6-9-14-11-16(21)18-17(22)12-15(10-7-8-13(2)3)24-20(18)19(14)23/h8,11-12,15,22H,4-7,9-10H2,1-3H3
InChIKeyBKZYNDSHRUFAHJ-UHFFFAOYSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
The IUPAC name of 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione (CID 176639772) is 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione.
What is the SMILES notation for 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
The canonical SMILES for 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(CCC=C(C)C)C=C2O)C1=O.
What is the InChIKey of 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
The InChIKey is BKZYNDSHRUFAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-5-6-9-14-11-16(21)18-17(22)12-15(10-7-8-13(2)3)24-20(18)19(14)23/h8,11-12,15,22H,4-7,9-10H2,1-3H3.
What are the key properties of 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione has a molecular weight of 330.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione is sourced from PubChem (CID 176639772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).