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

C8H8O2 — CID 46780459

IUPAC4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
SMILESCO[13c]1[13cH][13cH][13c](C=O)[13cH][13cH]1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2+1,3+1,4+1,5+1,7+1,8+1
InChIKeyZRSNZINYAWTAHE-CLQMYPOBSA-N
MW142.10 g/mol
LogP1.51
Rot. Bonds2

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

4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde (PubChem CID 46780459) has the molecular formula C8H8O2 and a molecular weight of 142.10 g/mol. Its IUPAC name is 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
PubChem CID46780459
Molecular FormulaC8H8O2
Molecular Weight142.10 g/mol
Exact Mass142.07
IUPAC Name4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
SMILESCO[13c]1[13cH][13cH][13c](C=O)[13cH][13cH]1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2+1,3+1,4+1,5+1,7+1,8+1
InChIKeyZRSNZINYAWTAHE-CLQMYPOBSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.10
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
4-methoxybenzaldehyde;toluene
CID 174462701
4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde
CID 143277732
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
fluorobenzene;4-methoxybenzaldehyde
CID 175119443
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
4-[(E)-2-(4-formylphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]benzaldehyde
CID 102406735
anisole;benzaldehyde;ethane;methoxymethane
CID 159133619
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212

Frequently Asked Questions

What is the IUPAC name of 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde (CID 46780459) is 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde is CO[13c]1[13cH][13cH][13c](C=O)[13cH][13cH]1.
What is the InChIKey of 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The InChIKey is ZRSNZINYAWTAHE-CLQMYPOBSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2+1,3+1,4+1,5+1,7+1,8+1.
What are the key properties of 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde has a molecular weight of 142.10 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 46780459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).