2-oxo-5-phenylmethoxypentanal

C12H14O3 — CID 166844444

IUPAC2-oxo-5-phenylmethoxypentanal
SMILESO=CC(=O)CCCOCc1ccccc1
InChIInChI=1S/C12H14O3/c13-9-12(14)7-4-8-15-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2
InChIKeyKIFPFFLEYMEOQC-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.75
Rot. Bonds7

About 2-oxo-5-phenylmethoxypentanal

2-oxo-5-phenylmethoxypentanal (PubChem CID 166844444) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-oxo-5-phenylmethoxypentanal.

Molecular Properties

Compound Name2-oxo-5-phenylmethoxypentanal
PubChem CID166844444
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-oxo-5-phenylmethoxypentanal
SMILESO=CC(=O)CCCOCc1ccccc1
InChIInChI=1S/C12H14O3/c13-9-12(14)7-4-8-15-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2
InChIKeyKIFPFFLEYMEOQC-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-phenylmethoxybutanamide
CID 15396752
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
chloro 4-phenylmethoxybutanoate
CID 143253301
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827
(1Z)-5-phenylmethoxy-1-piperidin-2-ylidenepentan-2-one
CID 72722465
3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
acetic acid;butoxymethylbenzene
CID 139463153
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-phenylmethoxypentanal?
The IUPAC name of 2-oxo-5-phenylmethoxypentanal (CID 166844444) is 2-oxo-5-phenylmethoxypentanal.
What is the SMILES notation for 2-oxo-5-phenylmethoxypentanal?
The canonical SMILES for 2-oxo-5-phenylmethoxypentanal is O=CC(=O)CCCOCc1ccccc1.
What is the InChIKey of 2-oxo-5-phenylmethoxypentanal?
The InChIKey is KIFPFFLEYMEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-9-12(14)7-4-8-15-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2.
What are the key properties of 2-oxo-5-phenylmethoxypentanal?
2-oxo-5-phenylmethoxypentanal has a molecular weight of 206.24 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-phenylmethoxypentanal is sourced from PubChem (CID 166844444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).