2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one

C12H20O3 — CID 45093258

IUPAC2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one
SMILESCC(C)C1=C(O)C(=O)C(O)(C(C)C)CC1
InChIInChI=1S/C12H20O3/c1-7(2)9-5-6-12(15,8(3)4)11(14)10(9)13/h7-8,13,15H,5-6H2,1-4H3
InChIKeyKIRRSFVHDMEROE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.20
Rot. Bonds2

About 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one

2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one (PubChem CID 45093258) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one
PubChem CID45093258
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one
SMILESCC(C)C1=C(O)C(=O)C(O)(C(C)C)CC1
InChIInChI=1S/C12H20O3/c1-7(2)9-5-6-12(15,8(3)4)11(14)10(9)13/h7-8,13,15H,5-6H2,1-4H3
InChIKeyKIRRSFVHDMEROE-UHFFFAOYSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one (CID 45093258) is 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one is CC(C)C1=C(O)C(=O)C(O)(C(C)C)CC1.
What is the InChIKey of 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one?
The InChIKey is KIRRSFVHDMEROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)9-5-6-12(15,8(3)4)11(14)10(9)13/h7-8,13,15H,5-6H2,1-4H3.
What are the key properties of 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one?
2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3,6-di(propan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 45093258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).