3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one

C10H18O2 — CID 165496997

IUPAC3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
SMILESCOCC1CC(=O)CCC1(C)C
InChIInChI=1S/C10H18O2/c1-10(2)5-4-9(11)6-8(10)7-12-3/h8H,4-7H2,1-3H3
InChIKeyJHVULGZZIAZKHC-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds2

About 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one

3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one (PubChem CID 165496997) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
PubChem CID165496997
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
SMILESCOCC1CC(=O)CCC1(C)C
InChIInChI=1S/C10H18O2/c1-10(2)5-4-9(11)6-8(10)7-12-3/h8H,4-7H2,1-3H3
InChIKeyJHVULGZZIAZKHC-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one (CID 165496997) is 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one is COCC1CC(=O)CCC1(C)C.
What is the InChIKey of 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one?
The InChIKey is JHVULGZZIAZKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-10(2)5-4-9(11)6-8(10)7-12-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one?
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 165496997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).