7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one

C21H28O3 — CID 100959797

IUPAC7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one
SMILESCC(C)=CCCC1(CCC=C(C)C)CC(=O)c2ccc(O)cc2O1
InChIInChI=1S/C21H28O3/c1-15(2)7-5-11-21(12-6-8-16(3)4)14-19(23)18-10-9-17(22)13-20(18)24-21/h7-10,13,22H,5-6,11-12,14H2,1-4H3
InChIKeyQLUYMFQSPFPFFX-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.59
Rot. Bonds6

About 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one

7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one (PubChem CID 100959797) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one
PubChem CID100959797
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one
SMILESCC(C)=CCCC1(CCC=C(C)C)CC(=O)c2ccc(O)cc2O1
InChIInChI=1S/C21H28O3/c1-15(2)7-5-11-21(12-6-8-16(3)4)14-19(23)18-10-9-17(22)13-20(18)24-21/h7-10,13,22H,5-6,11-12,14H2,1-4H3
InChIKeyQLUYMFQSPFPFFX-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
CID 15609641
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[g]chromene-5,10-dione
CID 162973482
2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-4,6-diol
CID 155554322
(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
CID 139590275
(2R)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 7021184
7-hydroxy-3'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 47001263
(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
CID 155554871
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 165367372
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
7-ethyl-6-methyl-2,2-dipropyl-3H-chromen-4-one
CID 143805075
2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one
CID 70821602

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one?
The IUPAC name of 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one (CID 100959797) is 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one.
What is the SMILES notation for 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one?
The canonical SMILES for 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one is CC(C)=CCCC1(CCC=C(C)C)CC(=O)c2ccc(O)cc2O1.
What is the InChIKey of 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one?
The InChIKey is QLUYMFQSPFPFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-15(2)7-5-11-21(12-6-8-16(3)4)14-19(23)18-10-9-17(22)13-20(18)24-21/h7-10,13,22H,5-6,11-12,14H2,1-4H3.
What are the key properties of 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one?
7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one has a molecular weight of 328.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one is sourced from PubChem (CID 100959797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).