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

C17H16O8 — CID 19757218

IUPAC3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(CCCCCC2=C(O)C(=O)C=C(O)C2=O)=C1O
InChIInChI=1S/C17H16O8/c18-10-6-11(19)15(23)8(14(10)22)4-2-1-3-5-9-16(24)12(20)7-13(21)17(9)25/h6-7,18,20,23,25H,1-5H2
InChIKeyVKCUSPNJNKKKRR-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.75
Rot. Bonds6

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

3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 19757218) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID19757218
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(CCCCCC2=C(O)C(=O)C=C(O)C2=O)=C1O
InChIInChI=1S/C17H16O8/c18-10-6-11(19)15(23)8(14(10)22)4-2-1-3-5-9-16(24)12(20)7-13(21)17(9)25/h6-7,18,20,23,25H,1-5H2
InChIKeyVKCUSPNJNKKKRR-UHFFFAOYSA-N
XLogP1.75
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-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-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 19757218) is 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(CCCCCC2=C(O)C(=O)C=C(O)C2=O)=C1O.
What is the InChIKey of 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is VKCUSPNJNKKKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c18-10-6-11(19)15(23)8(14(10)22)4-2-1-3-5-9-16(24)12(20)7-13(21)17(9)25/h6-7,18,20,23,25H,1-5H2.
What are the key properties of 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19757218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).