(2S)-2-(dimethoxymethyl)cyclohexan-1-one

C9H16O3 — CID 92982538

IUPAC(2S)-2-(dimethoxymethyl)cyclohexan-1-one
SMILESCOC(OC)[C@@H]1CCCCC1=O
InChIInChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8(7)10/h7,9H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyUVTSUSLMEDDPHJ-SSDOTTSWSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds3

About (2S)-2-(dimethoxymethyl)cyclohexan-1-one

(2S)-2-(dimethoxymethyl)cyclohexan-1-one (PubChem CID 92982538) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-2-(dimethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethoxymethyl)cyclohexan-1-one
PubChem CID92982538
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-2-(dimethoxymethyl)cyclohexan-1-one
SMILESCOC(OC)[C@@H]1CCCCC1=O
InChIInChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8(7)10/h7,9H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyUVTSUSLMEDDPHJ-SSDOTTSWSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethoxymethyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-(dimethoxymethyl)cyclohexan-1-one (CID 92982538) is (2S)-2-(dimethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(dimethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(dimethoxymethyl)cyclohexan-1-one is COC(OC)[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-(dimethoxymethyl)cyclohexan-1-one?
The InChIKey is UVTSUSLMEDDPHJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8(7)10/h7,9H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of (2S)-2-(dimethoxymethyl)cyclohexan-1-one?
(2S)-2-(dimethoxymethyl)cyclohexan-1-one has a molecular weight of 172.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 92982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).