5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione

C12H18O2 — CID 174494735

IUPAC5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione
SMILESCC(C)C1(C(C)C)CC(=O)C=CC1=O
InChIInChI=1S/C12H18O2/c1-8(2)12(9(3)4)7-10(13)5-6-11(12)14/h5-6,8-9H,7H2,1-4H3
InChIKeyPHXFUKVJJHBGGA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.38
Rot. Bonds2

About 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione

5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione (PubChem CID 174494735) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione
PubChem CID174494735
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione
SMILESCC(C)C1(C(C)C)CC(=O)C=CC1=O
InChIInChI=1S/C12H18O2/c1-8(2)12(9(3)4)7-10(13)5-6-11(12)14/h5-6,8-9H,7H2,1-4H3
InChIKeyPHXFUKVJJHBGGA-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione?
The IUPAC name of 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione (CID 174494735) is 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione?
The canonical SMILES for 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione is CC(C)C1(C(C)C)CC(=O)C=CC1=O.
What is the InChIKey of 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione?
The InChIKey is PHXFUKVJJHBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)12(9(3)4)7-10(13)5-6-11(12)14/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione?
5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione has a molecular weight of 194.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 174494735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).