(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione

C25H28O8 — CID 68553300

IUPAC(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOCOc1c(/C=C/C(=O)CC(=O)/C=C/c2cccc(OC)c2OCOC)cccc1OC
InChIInChI=1S/C25H28O8/c1-28-16-32-24-18(7-5-9-22(24)30-3)11-13-20(26)15-21(27)14-12-19-8-6-10-23(31-4)25(19)33-17-29-2/h5-14H,15-17H2,1-4H3/b13-11+,14-12+
InChIKeyVPNJHHYZOVHHBA-PHEQNACWSA-N
MW456.49 g/mol
LogP3.92
Rot. Bonds14

About (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 68553300) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID68553300
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOCOc1c(/C=C/C(=O)CC(=O)/C=C/c2cccc(OC)c2OCOC)cccc1OC
InChIInChI=1S/C25H28O8/c1-28-16-32-24-18(7-5-9-22(24)30-3)11-13-20(26)15-21(27)14-12-19-8-6-10-23(31-4)25(19)33-17-29-2/h5-14H,15-17H2,1-4H3/b13-11+,14-12+
InChIKeyVPNJHHYZOVHHBA-PHEQNACWSA-N
XLogP3.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550640
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 82041550
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 68553300) is (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione is COCOc1c(/C=C/C(=O)CC(=O)/C=C/c2cccc(OC)c2OCOC)cccc1OC.
What is the InChIKey of (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is VPNJHHYZOVHHBA-PHEQNACWSA-N. The full InChI is InChI=1S/C25H28O8/c1-28-16-32-24-18(7-5-9-22(24)30-3)11-13-20(26)15-21(27)14-12-19-8-6-10-23(31-4)25(19)33-17-29-2/h5-14H,15-17H2,1-4H3/b13-11+,14-12+.
What are the key properties of (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 456.49 g/mol, XLogP of 3.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68553300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).