4-pent-4-ynylcyclohexane-1,3-dione

C11H14O2 — CID 53488202

IUPAC4-pent-4-ynylcyclohexane-1,3-dione
SMILESC#CCCCC1CCC(=O)CC1=O
InChIInChI=1S/C11H14O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h1,9H,3-8H2
InChIKeyUNMICBPHYXLMRA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds3

About 4-pent-4-ynylcyclohexane-1,3-dione

4-pent-4-ynylcyclohexane-1,3-dione (PubChem CID 53488202) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-pent-4-ynylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-pent-4-ynylcyclohexane-1,3-dione
PubChem CID53488202
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-pent-4-ynylcyclohexane-1,3-dione
SMILESC#CCCCC1CCC(=O)CC1=O
InChIInChI=1S/C11H14O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h1,9H,3-8H2
InChIKeyUNMICBPHYXLMRA-UHFFFAOYSA-N
XLogP1.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynylcyclohexane-1,3-dione?
The IUPAC name of 4-pent-4-ynylcyclohexane-1,3-dione (CID 53488202) is 4-pent-4-ynylcyclohexane-1,3-dione.
What is the SMILES notation for 4-pent-4-ynylcyclohexane-1,3-dione?
The canonical SMILES for 4-pent-4-ynylcyclohexane-1,3-dione is C#CCCCC1CCC(=O)CC1=O.
What is the InChIKey of 4-pent-4-ynylcyclohexane-1,3-dione?
The InChIKey is UNMICBPHYXLMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h1,9H,3-8H2.
What are the key properties of 4-pent-4-ynylcyclohexane-1,3-dione?
4-pent-4-ynylcyclohexane-1,3-dione has a molecular weight of 178.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynylcyclohexane-1,3-dione is sourced from PubChem (CID 53488202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).