5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione

C14H16O2 — CID 11806105

IUPAC5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione
SMILESC#CCC1(CC#C)C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H16O2/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(14)16/h1-2H,7-10H2,3-4H3
InChIKeyKFAQGCIJRWVUCO-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.98
Rot. Bonds2

About 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione

5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione (PubChem CID 11806105) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione
PubChem CID11806105
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione
SMILESC#CCC1(CC#C)C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H16O2/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(14)16/h1-2H,7-10H2,3-4H3
InChIKeyKFAQGCIJRWVUCO-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-
CID 519448
1,3-Cyclohexanedione, 2,2,5,5-tetramethyl-
CID 69706
5,5-Dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione
CID 3746858
5,5-Dimethyl-2-propylcyclohexane-1,3-dione
CID 557919
trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione
CID 162943040
5,5-Dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
CID 22728397
5,5-Dimethyl-2-propionylcyclohexane-1,3-dione
CID 3116060
1,3-Cyclohexanedione, 5,5-dimethyl-2-(1-oxobutyl)-
CID 3283557
1,3-Cyclohexanedione, 2-methyl-2-(3-oxobutyl)-
CID 539030
5,5-Dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
CID 1473359
1,3-Cyclohexanedione, 2-methyl-2-(3-oxopentyl)-
CID 9437047
2-Acetyl-2-(3-oxobutyl)-cyclohexanone
CID 11106630

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione (CID 11806105) is 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione is C#CCC1(CC#C)C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione?
The InChIKey is KFAQGCIJRWVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(14)16/h1-2H,7-10H2,3-4H3.
What are the key properties of 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione?
5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,2-bis(prop-2-ynyl)cyclohexane-1,3-dione is sourced from PubChem (CID 11806105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).