1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C9H12O — CID 169444379

IUPAC1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCO[13c]1[13cH][13cH][13c](C)[13cH][13c]1C
InChIInChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyUJCFZCTTZWHRNL-VFESMUGCSA-N
MW142.15 g/mol
LogP2.31
Rot. Bonds1

About 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 169444379) has the molecular formula C9H12O and a molecular weight of 142.15 g/mol. Its IUPAC name is 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID169444379
Molecular FormulaC9H12O
Molecular Weight142.15 g/mol
Exact Mass142.11
IUPAC Name1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCO[13c]1[13cH][13cH][13c](C)[13cH][13c]1C
InChIInChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyUJCFZCTTZWHRNL-VFESMUGCSA-N
XLogP2.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methoxy-2,4-dimethylbenzene;propane
CID 54037455
ethyl acetate;1-methoxy-2,4-dimethylbenzene
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CID 2284068
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
CID 175002505
CID 175002505
O-(2-methoxy-4-methylphenyl)hydroxylamine
CID 56611281
(4-methoxy-3-methylphenyl)-(4-methylphenyl)methanamine
CID 43379645
1,2,4-trimethylbenzene
CID 7247
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
formaldehyde;bis(1-methoxy-2-methyl-4-(3-methylphenyl)benzene)
CID 175275695
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 169444379) is 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is CO[13c]1[13cH][13cH][13c](C)[13cH][13c]1C.
What is the InChIKey of 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is UJCFZCTTZWHRNL-VFESMUGCSA-N. The full InChI is InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3/i4+1,5+1,6+1,7+1,8+1,9+1.
What are the key properties of 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 142.15 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 169444379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).