5-tridecylcyclohexane-1,3-dione

C19H34O2 — CID 71394051

IUPAC5-tridecylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCC1CC(=O)CC(=O)C1
InChIInChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h17H,2-16H2,1H3
InChIKeyZEQNFEZLWKZJJQ-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.63
Rot. Bonds12

About 5-tridecylcyclohexane-1,3-dione

5-tridecylcyclohexane-1,3-dione (PubChem CID 71394051) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 5-tridecylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-tridecylcyclohexane-1,3-dione
PubChem CID71394051
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name5-tridecylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCC1CC(=O)CC(=O)C1
InChIInChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h17H,2-16H2,1H3
InChIKeyZEQNFEZLWKZJJQ-UHFFFAOYSA-N
XLogP5.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.63
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'}

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Related Compounds

4-undecylcyclopentane-1,2-dione
CID 54303237
3-pentylcyclopentan-1-one
CID 11040911
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
4-decylcyclohexan-1-one
CID 13479948
hexadecan-2-one;3-undecylcyclopentan-1-one
CID 69382270
5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione
CID 154149078
5-hexylazepan-3-one
CID 57136018
4-nonylpyrrolidin-2-one
CID 143116205
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
4-hexylpyrrolidin-2-one
CID 18921442

Frequently Asked Questions

What is the IUPAC name of 5-tridecylcyclohexane-1,3-dione?
The IUPAC name of 5-tridecylcyclohexane-1,3-dione (CID 71394051) is 5-tridecylcyclohexane-1,3-dione.
What is the SMILES notation for 5-tridecylcyclohexane-1,3-dione?
The canonical SMILES for 5-tridecylcyclohexane-1,3-dione is CCCCCCCCCCCCCC1CC(=O)CC(=O)C1.
What is the InChIKey of 5-tridecylcyclohexane-1,3-dione?
The InChIKey is ZEQNFEZLWKZJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h17H,2-16H2,1H3.
What are the key properties of 5-tridecylcyclohexane-1,3-dione?
5-tridecylcyclohexane-1,3-dione has a molecular weight of 294.48 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tridecylcyclohexane-1,3-dione is sourced from PubChem (CID 71394051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).