3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

C21H24O8 — CID 19757170

IUPAC3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(CCCC(C)C2=C(OC)C(=O)C=C(OC)C2=O)C1=O
InChIInChI=1S/C21H24O8/c1-11(17-19(25)16(27-3)10-14(23)21(17)29-5)7-6-8-12-18(24)15(26-2)9-13(22)20(12)28-4/h9-11H,6-8H2,1-5H3
InChIKeyFFDJHHIEIRFNOQ-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.96
Rot. Bonds9

About 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 19757170) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID19757170
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(CCCC(C)C2=C(OC)C(=O)C=C(OC)C2=O)C1=O
InChIInChI=1S/C21H24O8/c1-11(17-19(25)16(27-3)10-14(23)21(17)29-5)7-6-8-12-18(24)15(26-2)9-13(22)20(12)28-4/h9-11H,6-8H2,1-5H3
InChIKeyFFDJHHIEIRFNOQ-UHFFFAOYSA-N
XLogP1.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 19757170) is 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(OC)=C(CCCC(C)C2=C(OC)C(=O)C=C(OC)C2=O)C1=O.
What is the InChIKey of 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is FFDJHHIEIRFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-11(17-19(25)16(27-3)10-14(23)21(17)29-5)7-6-8-12-18(24)15(26-2)9-13(22)20(12)28-4/h9-11H,6-8H2,1-5H3.
What are the key properties of 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 404.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19757170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).