2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

C35H42O8 — CID 11650051

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (PubChem CID 11650051) has the molecular formula C35H42O8 and a molecular weight of 590.71 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
• PubChem CID: 11650051
• Molecular Formula: C35H42O8
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C20H32O2.C15H10O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);1-6,16-19H/b7-6-,10-9-,13-12-,16-15-
• InChIKey: KVIIPDMJZJRQIV-XVSDJDOKSA-N
• XLogP: 8.50
• TPSA: 148.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (CID 11650051) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?

The InChIKey is KVIIPDMJZJRQIV-XVSDJDOKSA-N. The full InChI is InChI=1S/C20H32O2.C15H10O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);1-6,16-19H/b7-6-,10-9-,13-12-,16-15-;.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid has a molecular weight of 590.71 g/mol, XLogP of 8.50, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is sourced from PubChem (CID 11650051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).