2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide

C14H17NO3 — CID 79335180

IUPAC2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
SMILESCC(C)C(C=O)=Cc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H17NO3/c1-10(2)12(8-16)7-11-3-5-13(6-4-11)18-9-14(15)17/h3-8,10H,9H2,1-2H3,(H2,15,17)
InChIKeyLYIUXFPTRUDTOC-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.79
Rot. Bonds6

About 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide

2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide (PubChem CID 79335180) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
PubChem CID79335180
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
SMILESCC(C)C(C=O)=Cc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H17NO3/c1-10(2)12(8-16)7-11-3-5-13(6-4-11)18-9-14(15)17/h3-8,10H,9H2,1-2H3,(H2,15,17)
InChIKeyLYIUXFPTRUDTOC-UHFFFAOYSA-N
XLogP1.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-formyl-3-methylbut-1-enyl)benzamide
CID 79334508
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
2-[4-(2-hydroxypropyl)phenoxy]acetamide
CID 115495800
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
2-[4-(2-hydroxypropan-2-yl)phenoxy]acetamide
CID 177146694
2-[4-[(2,2,3-trimethylbutylamino)methyl]phenoxy]acetamide
CID 102609863
2-(4-butoxyphenoxy)acetamide
CID 22974475
2-(4-prop-2-enoxyphenoxy)acetamide
CID 3608594

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide?
The IUPAC name of 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide (CID 79335180) is 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide.
What is the SMILES notation for 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide?
The canonical SMILES for 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide is CC(C)C(C=O)=Cc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide?
The InChIKey is LYIUXFPTRUDTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)12(8-16)7-11-3-5-13(6-4-11)18-9-14(15)17/h3-8,10H,9H2,1-2H3,(H2,15,17).
What are the key properties of 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide?
2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide has a molecular weight of 247.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide is sourced from PubChem (CID 79335180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).