1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione

C26H30O6 — CID 175469771

IUPAC1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
SMILESCCCCCCCC(C(=O)C=Cc1ccc(O)c(O)c1)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C26H30O6/c1-2-3-4-5-6-7-20(21(27)12-8-18-10-14-23(29)25(31)16-18)22(28)13-9-19-11-15-24(30)26(32)17-19/h8-17,20,29-32H,2-7H2,1H3
InChIKeyBZJDRGLKJXSHHG-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.35
Rot. Bonds12

About 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione

1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione (PubChem CID 175469771) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
PubChem CID175469771
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
SMILESCCCCCCCC(C(=O)C=Cc1ccc(O)c(O)c1)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C26H30O6/c1-2-3-4-5-6-7-20(21(27)12-8-18-10-14-23(29)25(31)16-18)22(28)13-9-19-11-15-24(30)26(32)17-19/h8-17,20,29-32H,2-7H2,1H3
InChIKeyBZJDRGLKJXSHHG-UHFFFAOYSA-N
XLogP5.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
CID 54237257
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol
CID 137028732
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
(2E,4E)-N,N-dibutyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide
CID 88923594

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione (CID 175469771) is 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione is CCCCCCCC(C(=O)C=Cc1ccc(O)c(O)c1)C(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione?
The InChIKey is BZJDRGLKJXSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-2-3-4-5-6-7-20(21(27)12-8-18-10-14-23(29)25(31)16-18)22(28)13-9-19-11-15-24(30)26(32)17-19/h8-17,20,29-32H,2-7H2,1H3.
What are the key properties of 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione?
1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione has a molecular weight of 438.52 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 175469771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).