3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene

C10H16O — CID 146169453

IUPAC3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene
SMILES[2H]C1(COC)C=C(C)CC(C)=C1
InChIInChI=1S/C10H16O/c1-8-4-9(2)6-10(5-8)7-11-3/h5-6,10H,4,7H2,1-3H3/i10D
InChIKeyCEOQXRWPUKEVSH-MMIHMFRQSA-N
MW153.24 g/mol
LogP2.55
Rot. Bonds2

About 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene

3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene (PubChem CID 146169453) has the molecular formula C10H16O and a molecular weight of 153.24 g/mol. Its IUPAC name is 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene
PubChem CID146169453
Molecular FormulaC10H16O
Molecular Weight153.24 g/mol
Exact Mass153.13
IUPAC Name3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene
SMILES[2H]C1(COC)C=C(C)CC(C)=C1
InChIInChI=1S/C10H16O/c1-8-4-9(2)6-10(5-8)7-11-3/h5-6,10H,4,7H2,1-3H3/i10D
InChIKeyCEOQXRWPUKEVSH-MMIHMFRQSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene?
The IUPAC name of 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene (CID 146169453) is 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene is [2H]C1(COC)C=C(C)CC(C)=C1.
What is the InChIKey of 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene?
The InChIKey is CEOQXRWPUKEVSH-MMIHMFRQSA-N. The full InChI is InChI=1S/C10H16O/c1-8-4-9(2)6-10(5-8)7-11-3/h5-6,10H,4,7H2,1-3H3/i10D.
What are the key properties of 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene?
3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene has a molecular weight of 153.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-3-(methoxymethyl)-1,5-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 146169453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).