(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione

C23H24O6 — CID 22402054

IUPAC(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H24O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-14,24-25H,1-4H3/b11-7+,12-8+
InChIKeyXQMPVEXPVBIKIZ-MKICQXMISA-N
MW396.44 g/mol
LogP4.01
Rot. Bonds8

About (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 22402054) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
PubChem CID22402054
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H24O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-14,24-25H,1-4H3/b11-7+,12-8+
InChIKeyXQMPVEXPVBIKIZ-MKICQXMISA-N
XLogP4.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817
(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 46898923
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68818083
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione (CID 22402054) is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione?
The InChIKey is XQMPVEXPVBIKIZ-MKICQXMISA-N. The full InChI is InChI=1S/C23H24O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-14,24-25H,1-4H3/b11-7+,12-8+.
What are the key properties of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 396.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 22402054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).