1,2-dioxacyclododec-11-yne

C10H16O2 — CID 139745617

IUPAC1,2-dioxacyclododec-11-yne
SMILESC1#COOCCCCCCCC1
InChIInChI=1S/C10H16O2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-7,9H2
InChIKeyDYIIDXXRLOKYSH-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.64
Rot. Bonds

About 1,2-dioxacyclododec-11-yne

1,2-dioxacyclododec-11-yne (PubChem CID 139745617) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,2-dioxacyclododec-11-yne.

Molecular Properties

Compound Name1,2-dioxacyclododec-11-yne
PubChem CID139745617
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,2-dioxacyclododec-11-yne
SMILESC1#COOCCCCCCCC1
InChIInChI=1S/C10H16O2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-7,9H2
InChIKeyDYIIDXXRLOKYSH-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dioxacyclododec-11-yne?
The IUPAC name of 1,2-dioxacyclododec-11-yne (CID 139745617) is 1,2-dioxacyclododec-11-yne.
What is the SMILES notation for 1,2-dioxacyclododec-11-yne?
The canonical SMILES for 1,2-dioxacyclododec-11-yne is C1#COOCCCCCCCC1.
What is the InChIKey of 1,2-dioxacyclododec-11-yne?
The InChIKey is DYIIDXXRLOKYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-7,9H2.
What are the key properties of 1,2-dioxacyclododec-11-yne?
1,2-dioxacyclododec-11-yne has a molecular weight of 168.24 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxacyclododec-11-yne is sourced from PubChem (CID 139745617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).