3-phenylmethoxypentanedial

C12H14O3 — CID 154678181

IUPAC3-phenylmethoxypentanedial
SMILESO=CCC(CC=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2
InChIKeyYJHHYCCCVAXFQR-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.75
Rot. Bonds7

About 3-phenylmethoxypentanedial

3-phenylmethoxypentanedial (PubChem CID 154678181) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-phenylmethoxypentanedial.

Molecular Properties

Compound Name3-phenylmethoxypentanedial
PubChem CID154678181
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-phenylmethoxypentanedial
SMILESO=CCC(CC=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2
InChIKeyYJHHYCCCVAXFQR-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'}

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Related Compounds

(3R)-3-phenylmethoxyoctadecanal
CID 71606936
methanol;3-phenylmethoxybutanal
CID 170758415
(3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxydecanedial
CID 101138351
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
(E)-3-phenylmethoxy-8-tributylstannyloct-6-enal
CID 15189674
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
2-phenyl-2-phenylmethoxyacetaldehyde
CID 11117750
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
octa-1,7-dien-4-yloxymethylbenzene
CID 90067703
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(7S)-7,10-bis(phenylmethoxy)decanal
CID 25269716

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypentanedial?
The IUPAC name of 3-phenylmethoxypentanedial (CID 154678181) is 3-phenylmethoxypentanedial.
What is the SMILES notation for 3-phenylmethoxypentanedial?
The canonical SMILES for 3-phenylmethoxypentanedial is O=CCC(CC=O)OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypentanedial?
The InChIKey is YJHHYCCCVAXFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 3-phenylmethoxypentanedial?
3-phenylmethoxypentanedial 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 3-phenylmethoxypentanedial is sourced from PubChem (CID 154678181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).