methanol;3,5,5-trimethylcyclohex-2-en-1-one

C10H18O2 — CID 19095115

IUPACmethanol;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CO
InChIInChI=1S/C9H14O.CH4O/c1-7-4-8(10)6-9(2,3)5-7;1-2/h4H,5-6H2,1-3H3;2H,1H3
InChIKeyVLZCHMZKQLIWBP-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds

About methanol;3,5,5-trimethylcyclohex-2-en-1-one

methanol;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 19095115) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methanol;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namemethanol;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID19095115
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethanol;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CO
InChIInChI=1S/C9H14O.CH4O/c1-7-4-8(10)6-9(2,3)5-7;1-2/h4H,5-6H2,1-3H3;2H,1H3
InChIKeyVLZCHMZKQLIWBP-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methanol;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of methanol;3,5,5-trimethylcyclohex-2-en-1-one (CID 19095115) is methanol;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for methanol;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for methanol;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.CO.
What is the InChIKey of methanol;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is VLZCHMZKQLIWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.CH4O/c1-7-4-8(10)6-9(2,3)5-7;1-2/h4H,5-6H2,1-3H3;2H,1H3.
What are the key properties of methanol;3,5,5-trimethylcyclohex-2-en-1-one?
methanol;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 19095115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).