Cyto8D3

C19H20O4 — CID 2729615

IUPAC2-methyl-5-[5-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(=CC1=O)CCCCCC2=CC(=O)C(=CC2=O)C
InChIInChI=1S/C19H20O4/c1-12-8-18(22)14(10-16(12)20)6-4-3-5-7-15-11-17(21)13(2)9-19(15)23/h8-11H,3-7H2,1-2H3
InChIKeyBANPCENQUBNDKM-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.70
Rot. Bonds6

About Cyto8D3

Cyto8D3 (PubChem CID 2729615) has the molecular formula C19H20O4 and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-methyl-5-[5-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound NameCyto8D3
PubChem CID2729615
Molecular FormulaC19H20O4
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name2-methyl-5-[5-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(=CC1=O)CCCCCC2=CC(=O)C(=CC2=O)C
InChIInChI=1S/C19H20O4/c1-12-8-18(22)14(10-16(12)20)6-4-3-5-7-15-11-17(21)13(2)9-19(15)23/h8-11H,3-7H2,1-2H3
InChIKeyBANPCENQUBNDKM-UHFFFAOYSA-N
XLogP2.70
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity639

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-Cyclopenten-1-one, 2-pentyl-
CID 117549
2-Hexyl-2-cyclopenten-1-one
CID 66768
1-Acetylcyclohexene
CID 13612
2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone
CID 642530
1-Acetylcyclooctene
CID 12697181
3-Ethylcyclohex-2-en-1-one
CID 238965
2-Cyclohexen-1-one, 2-pentyl-
CID 12454225
1,4-Naphthalenedione, 5,8-dihydro-6-(4-methyl-3-pentenyl)-
CID 10060286
5,6,7,8-Tetrahydro-alpha-naphthoquinone
CID 81987
2-Methyltridec-2-en-4-one
CID 86107504
2-Methyl-6-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 91726743
13,17,21-Trimethyldocosa-12,16,20-trien-11-one
CID 73023755

Frequently Asked Questions

What is the IUPAC name of Cyto8D3?
The IUPAC name of Cyto8D3 (CID 2729615) is 2-methyl-5-[5-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for Cyto8D3?
The canonical SMILES for Cyto8D3 is CC1=CC(=O)C(=CC1=O)CCCCCC2=CC(=O)C(=CC2=O)C.
What is the InChIKey of Cyto8D3?
The InChIKey is BANPCENQUBNDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-8-18(22)14(10-16(12)20)6-4-3-5-7-15-11-17(21)13(2)9-19(15)23/h8-11H,3-7H2,1-2H3.
What are the key properties of Cyto8D3?
Cyto8D3 has a molecular weight of 312.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Cyto8D3 is sourced from PubChem (CID 2729615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).