4-(3,4,5-trimethylphenoxy)butanal

C13H18O2 — CID 142001168

IUPAC4-(3,4,5-trimethylphenoxy)butanal
SMILESCc1cc(OCCCC=O)cc(C)c1C
InChIInChI=1S/C13H18O2/c1-10-8-13(9-11(2)12(10)3)15-7-5-4-6-14/h6,8-9H,4-5,7H2,1-3H3
InChIKeyKEDREERLOYCMFJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.97
Rot. Bonds5

About 4-(3,4,5-trimethylphenoxy)butanal

4-(3,4,5-trimethylphenoxy)butanal (PubChem CID 142001168) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(3,4,5-trimethylphenoxy)butanal.

Molecular Properties

Compound Name4-(3,4,5-trimethylphenoxy)butanal
PubChem CID142001168
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(3,4,5-trimethylphenoxy)butanal
SMILESCc1cc(OCCCC=O)cc(C)c1C
InChIInChI=1S/C13H18O2/c1-10-8-13(9-11(2)12(10)3)15-7-5-4-6-14/h6,8-9H,4-5,7H2,1-3H3
InChIKeyKEDREERLOYCMFJ-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethyl-4-sulfanylphenoxy)butanal;N'-methylethane-1,2-diamine
CID 142000955
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019
5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
CID 176714940
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide
CID 155584061
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
2-(methylamino)ethanol;4-phenoxybutanal
CID 163225392
4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal
CID 163226091
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethylphenoxy)butanal?
The IUPAC name of 4-(3,4,5-trimethylphenoxy)butanal (CID 142001168) is 4-(3,4,5-trimethylphenoxy)butanal.
What is the SMILES notation for 4-(3,4,5-trimethylphenoxy)butanal?
The canonical SMILES for 4-(3,4,5-trimethylphenoxy)butanal is Cc1cc(OCCCC=O)cc(C)c1C.
What is the InChIKey of 4-(3,4,5-trimethylphenoxy)butanal?
The InChIKey is KEDREERLOYCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10-8-13(9-11(2)12(10)3)15-7-5-4-6-14/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 4-(3,4,5-trimethylphenoxy)butanal?
4-(3,4,5-trimethylphenoxy)butanal has a molecular weight of 206.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethylphenoxy)butanal is sourced from PubChem (CID 142001168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).