2-hex-5-ynyl-2-methylcyclohexane-1,3-dione

C13H18O2 — CID 134834267

IUPAC2-hex-5-ynyl-2-methylcyclohexane-1,3-dione
SMILESC#CCCCCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C13H18O2/c1-3-4-5-6-10-13(2)11(14)8-7-9-12(13)15/h1H,4-10H2,2H3
InChIKeyQDSIRNVCLMMMJR-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.51
Rot. Bonds4

About 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione

2-hex-5-ynyl-2-methylcyclohexane-1,3-dione (PubChem CID 134834267) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-hex-5-ynyl-2-methylcyclohexane-1,3-dione
PubChem CID134834267
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-hex-5-ynyl-2-methylcyclohexane-1,3-dione
SMILESC#CCCCCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C13H18O2/c1-3-4-5-6-10-13(2)11(14)8-7-9-12(13)15/h1H,4-10H2,2H3
InChIKeyQDSIRNVCLMMMJR-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.51
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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Related Compounds

Leptospermone
CID 3083632
2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
CID 136617
Isoleptospermone
CID 59518515
Flavesone
CID 15800949
1,3-Cyclohexanedione, 2,2,5,5-tetramethyl-
CID 69706
4-(Pent-4-yn-1-yl)cyclohexane-1,3-dione
CID 53488202
1,3-Cyclohexanedione, 4,4-dimethyl-
CID 136360
2,2-Dimethylcyclohexane-1,3-dione
CID 550967
2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione
CID 68361950
4-(Prop-2-yn-1-yl)cyclohexane-1,3-dione
CID 11480536
2,2,4,4-Tetramethyl-6-propanoylcyclohexane-1,3,5-trione
CID 100958560
2,2-Dimethyl-1,3,5-cyclohexanetrione
CID 72852

Frequently Asked Questions

What is the IUPAC name of 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione?
The IUPAC name of 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione (CID 134834267) is 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione is C#CCCCCC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione?
The InChIKey is QDSIRNVCLMMMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-5-6-10-13(2)11(14)8-7-9-12(13)15/h1H,4-10H2,2H3.
What are the key properties of 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione?
2-hex-5-ynyl-2-methylcyclohexane-1,3-dione has a molecular weight of 206.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-ynyl-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 134834267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).