2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione

C12H18O2 — CID 121015512

IUPAC2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(C)C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-5-6-12(4)9(13)7-11(2,3)8-10(12)14/h5H,1,6-8H2,2-4H3
InChIKeyBPFUUTGEGUVEPI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds2

About 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione

2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione (PubChem CID 121015512) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione
PubChem CID121015512
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(C)C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-5-6-12(4)9(13)7-11(2,3)8-10(12)14/h5H,1,6-8H2,2-4H3
InChIKeyBPFUUTGEGUVEPI-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
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 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione?
The IUPAC name of 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione (CID 121015512) is 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione.
What is the SMILES notation for 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione?
The canonical SMILES for 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione is C=CCC1(C)C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione?
The InChIKey is BPFUUTGEGUVEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-12(4)9(13)7-11(2,3)8-10(12)14/h5H,1,6-8H2,2-4H3.
What are the key properties of 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione?
2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-prop-2-enylcyclohexane-1,3-dione is sourced from PubChem (CID 121015512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).