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

C14H20O2 — CID 11138651

IUPAC5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
SMILESC=CCC1(CC=C)C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H20O2/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(14)16/h5-6H,1-2,7-10H2,3-4H3
InChIKeyDQYALJMMFVKFFP-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds4

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

5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione (PubChem CID 11138651) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
PubChem CID11138651
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
SMILESC=CCC1(CC=C)C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H20O2/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(14)16/h5-6H,1-2,7-10H2,3-4H3
InChIKeyDQYALJMMFVKFFP-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione (CID 11138651) is 5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2,2-bis(prop-2-enyl)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-enyl)cyclohexane-1,3-dione?
The InChIKey is DQYALJMMFVKFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(14)16/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of 5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
5,5-dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione has a molecular weight of 220.31 g/mol, XLogP of 3.08, 4 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-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 11138651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).