2-butanoyl-5-cyclododecylcyclohexane-1,3-dione

C22H36O3 — CID 71320662

IUPAC2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(C2CCCCCCCCCCC2)CC1=O
InChIInChI=1S/C22H36O3/c1-2-12-19(23)22-20(24)15-18(16-21(22)25)17-13-10-8-6-4-3-5-7-9-11-14-17/h17-18,22H,2-16H2,1H3
InChIKeyXAVGYRKXZZFGRV-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.44
Rot. Bonds4

About 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione

2-butanoyl-5-cyclododecylcyclohexane-1,3-dione (PubChem CID 71320662) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
PubChem CID71320662
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(C2CCCCCCCCCCC2)CC1=O
InChIInChI=1S/C22H36O3/c1-2-12-19(23)22-20(24)15-18(16-21(22)25)17-13-10-8-6-4-3-5-7-9-11-14-17/h17-18,22H,2-16H2,1H3
InChIKeyXAVGYRKXZZFGRV-UHFFFAOYSA-N
XLogP5.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butanoyl-5-cyclododecylcyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione (CID 71320662) is 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(C2CCCCCCCCCCC2)CC1=O.
What is the InChIKey of 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione?
The InChIKey is XAVGYRKXZZFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-12-19(23)22-20(24)15-18(16-21(22)25)17-13-10-8-6-4-3-5-7-9-11-14-17/h17-18,22H,2-16H2,1H3.
What are the key properties of 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione?
2-butanoyl-5-cyclododecylcyclohexane-1,3-dione has a molecular weight of 348.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-cyclododecylcyclohexane-1,3-dione is sourced from PubChem (CID 71320662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).