2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone

C15H18O4 — CID 11207730

IUPAC2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone
SMILESO=C1CCCC(=O)C2=C(CCC2)C(=O)CCCC1=O
InChIInChI=1S/C15H18O4/c16-12-6-2-8-14(18)15(19)9-3-7-13(17)11-5-1-4-10(11)12/h1-9H2
InChIKeyVWAXFFKOGHPKBG-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.10
Rot. Bonds

About 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone

2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone (PubChem CID 11207730) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone.

Molecular Properties

Compound Name2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone
PubChem CID11207730
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone
SMILESO=C1CCCC(=O)C2=C(CCC2)C(=O)CCCC1=O
InChIInChI=1S/C15H18O4/c16-12-6-2-8-14(18)15(19)9-3-7-13(17)11-5-1-4-10(11)12/h1-9H2
InChIKeyVWAXFFKOGHPKBG-UHFFFAOYSA-N
XLogP2.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone?
The IUPAC name of 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone (CID 11207730) is 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone.
What is the SMILES notation for 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone?
The canonical SMILES for 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone is O=C1CCCC(=O)C2=C(CCC2)C(=O)CCCC1=O.
What is the InChIKey of 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone?
The InChIKey is VWAXFFKOGHPKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-12-6-2-8-14(18)15(19)9-3-7-13(17)11-5-1-4-10(11)12/h1-9H2.
What are the key properties of 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone?
2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone has a molecular weight of 262.30 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,10,11,12-octahydro-1H-cyclopenta[12]annulene-4,8,9,13-tetrone is sourced from PubChem (CID 11207730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).