[2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate

C24H28O9 — CID 102022112

IUPAC[2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate
SMILESCOC1=CC(=CC(CO)C(C=C2C=C(OC)C(=O)C(OC)=C2)COC(C)=O)C=C(OC)C1=O
InChIInChI=1S/C24H28O9/c1-14(26)33-13-18(7-16-10-21(31-4)24(28)22(11-16)32-5)17(12-25)6-15-8-19(29-2)23(27)20(9-15)30-3/h6-11,17-18,25H,12-13H2,1-5H3
InChIKeyGNJBQLPSQBSHSK-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.91
Rot. Bonds10

About [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate

[2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate (PubChem CID 102022112) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate.

Molecular Properties

Compound Name[2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate
PubChem CID102022112
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name[2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate
SMILESCOC1=CC(=CC(CO)C(C=C2C=C(OC)C(=O)C(OC)=C2)COC(C)=O)C=C(OC)C1=O
InChIInChI=1S/C24H28O9/c1-14(26)33-13-18(7-16-10-21(31-4)24(28)22(11-16)32-5)17(12-25)6-15-8-19(29-2)23(27)20(9-15)30-3/h6-11,17-18,25H,12-13H2,1-5H3
InChIKeyGNJBQLPSQBSHSK-UHFFFAOYSA-N
XLogP1.91
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate?
The IUPAC name of [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate (CID 102022112) is [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate.
What is the SMILES notation for [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate?
The canonical SMILES for [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate is COC1=CC(=CC(CO)C(C=C2C=C(OC)C(=O)C(OC)=C2)COC(C)=O)C=C(OC)C1=O.
What is the InChIKey of [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate?
The InChIKey is GNJBQLPSQBSHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O9/c1-14(26)33-13-18(7-16-10-21(31-4)24(28)22(11-16)32-5)17(12-25)6-15-8-19(29-2)23(27)20(9-15)30-3/h6-11,17-18,25H,12-13H2,1-5H3.
What are the key properties of [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate?
[2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate has a molecular weight of 460.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxybutyl] acetate is sourced from PubChem (CID 102022112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).