2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene

C11H16O — CID 12949848

IUPAC2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene
SMILES[2H]C1=CC(C)(COC)C=CC=C1C
InChIInChI=1S/C11H16O/c1-10-5-4-7-11(2,8-6-10)9-12-3/h4-8H,9H2,1-3H3/i6D
InChIKeyAQINHFGPCAVRTF-RAMDWTOOSA-N
MW165.25 g/mol
LogP2.71
Rot. Bonds2

About 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene

2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 12949848) has the molecular formula C11H16O and a molecular weight of 165.25 g/mol. Its IUPAC name is 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene
PubChem CID12949848
Molecular FormulaC11H16O
Molecular Weight165.25 g/mol
Exact Mass165.13
IUPAC Name2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene
SMILES[2H]C1=CC(C)(COC)C=CC=C1C
InChIInChI=1S/C11H16O/c1-10-5-4-7-11(2,8-6-10)9-12-3/h4-8H,9H2,1-3H3/i6D
InChIKeyAQINHFGPCAVRTF-RAMDWTOOSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,5-Cycloheptatriene, 7-(methoxymethylene)-
CID 639399
3-Ethenyl-6-methoxyhexa-1,3-diene
CID 134835479
(2E,4Z,6E)-3-fluoro-9-methoxy-4-methylnona-2,4,6-triene
CID 145318056
1-Methylene-4-methoxymethyl-2,5-cyclohexadiene
CID 12596346
7-Methoxymethyl-2,7-dimethylcyclohepta-1,3,5-triene
CID 576869
(3E,6Z)-7-methoxy-5,5-dimethylhepta-1,3,6-triene
CID 10920704
(3E,5E,7E)-2-(methoxymethyl)nona-1,3,5,7-tetraene
CID 21351126
7,7-Bis(methoxymethyl)cyclohepta-1,3,5-triene
CID 22140479
3,4-Dimethyloxepine
CID 23559732
1-Methoxy-3,7-dimethylocta-1,3,6-triene
CID 54516095
(Z)-1-(2,2-dimethylpropoxy)-5,5-dimethylhex-3-ene
CID 58798553
Cyclohepta-1,3,5-triene;ethoxyethane
CID 68743328

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene (CID 12949848) is 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene is [2H]C1=CC(C)(COC)C=CC=C1C.
What is the InChIKey of 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is AQINHFGPCAVRTF-RAMDWTOOSA-N. The full InChI is InChI=1S/C11H16O/c1-10-5-4-7-11(2,8-6-10)9-12-3/h4-8H,9H2,1-3H3/i6D.
What are the key properties of 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene?
2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 165.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-7-(methoxymethyl)-3,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 12949848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).