2-acetylcyclododecan-1-one

C14H24O2 — CID 4255606

IUPAC2-acetylcyclododecan-1-one
SMILESCC(=O)C1CCCCCCCCCCC1=O
InChIInChI=1S/C14H24O2/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-14(13)16/h13H,2-11H2,1H3
InChIKeyMIAINPRHTLAIQX-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.68
Rot. Bonds1

About 2-acetylcyclododecan-1-one

2-acetylcyclododecan-1-one (PubChem CID 4255606) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-acetylcyclododecan-1-one.

Molecular Properties

Compound Name2-acetylcyclododecan-1-one
PubChem CID4255606
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-acetylcyclododecan-1-one
SMILESCC(=O)C1CCCCCCCCCCC1=O
InChIInChI=1S/C14H24O2/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-14(13)16/h13H,2-11H2,1H3
InChIKeyMIAINPRHTLAIQX-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylcyclododecan-1-one?
The IUPAC name of 2-acetylcyclododecan-1-one (CID 4255606) is 2-acetylcyclododecan-1-one.
What is the SMILES notation for 2-acetylcyclododecan-1-one?
The canonical SMILES for 2-acetylcyclododecan-1-one is CC(=O)C1CCCCCCCCCCC1=O.
What is the InChIKey of 2-acetylcyclododecan-1-one?
The InChIKey is MIAINPRHTLAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-14(13)16/h13H,2-11H2,1H3.
What are the key properties of 2-acetylcyclododecan-1-one?
2-acetylcyclododecan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylcyclododecan-1-one is sourced from PubChem (CID 4255606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).