cyclododec-7-yne-1,2-dione

C12H16O2 — CID 15642696

IUPACcyclododec-7-yne-1,2-dione
SMILESO=C1CCCCC#CCCCCC1=O
InChIInChI=1S/C12H16O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h3-10H2
InChIKeyUMGJFEMZHQUPKA-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds

About cyclododec-7-yne-1,2-dione

cyclododec-7-yne-1,2-dione (PubChem CID 15642696) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is cyclododec-7-yne-1,2-dione.

Molecular Properties

Compound Namecyclododec-7-yne-1,2-dione
PubChem CID15642696
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namecyclododec-7-yne-1,2-dione
SMILESO=C1CCCCC#CCCCCC1=O
InChIInChI=1S/C12H16O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h3-10H2
InChIKeyUMGJFEMZHQUPKA-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclododec-7-yne-1,2-dione?
The IUPAC name of cyclododec-7-yne-1,2-dione (CID 15642696) is cyclododec-7-yne-1,2-dione.
What is the SMILES notation for cyclododec-7-yne-1,2-dione?
The canonical SMILES for cyclododec-7-yne-1,2-dione is O=C1CCCCC#CCCCCC1=O.
What is the InChIKey of cyclododec-7-yne-1,2-dione?
The InChIKey is UMGJFEMZHQUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h3-10H2.
What are the key properties of cyclododec-7-yne-1,2-dione?
cyclododec-7-yne-1,2-dione has a molecular weight of 192.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododec-7-yne-1,2-dione is sourced from PubChem (CID 15642696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).