5-phenylmethoxypent-3-enal

C12H14O2 — CID 54324259

IUPAC5-phenylmethoxypent-3-enal
SMILESO=CCC=CCOCc1ccccc1
InChIInChI=1S/C12H14O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1-4,6-9H,5,10-11H2
InChIKeySTUJPWYBOUFPEE-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.35
Rot. Bonds6

About 5-phenylmethoxypent-3-enal

5-phenylmethoxypent-3-enal (PubChem CID 54324259) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-phenylmethoxypent-3-enal.

Molecular Properties

Compound Name5-phenylmethoxypent-3-enal
PubChem CID54324259
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name5-phenylmethoxypent-3-enal
SMILESO=CCC=CCOCc1ccccc1
InChIInChI=1S/C12H14O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1-4,6-9H,5,10-11H2
InChIKeySTUJPWYBOUFPEE-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 20826226
4-phenylmethoxybut-2-enal
CID 56616610
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
(2E,4E)-6-phenylmethoxyhexa-2,4-dienal
CID 101487921
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
CID 165000791
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal
CID 11818089
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxypent-3-enal?
The IUPAC name of 5-phenylmethoxypent-3-enal (CID 54324259) is 5-phenylmethoxypent-3-enal.
What is the SMILES notation for 5-phenylmethoxypent-3-enal?
The canonical SMILES for 5-phenylmethoxypent-3-enal is O=CCC=CCOCc1ccccc1.
What is the InChIKey of 5-phenylmethoxypent-3-enal?
The InChIKey is STUJPWYBOUFPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1-4,6-9H,5,10-11H2.
What are the key properties of 5-phenylmethoxypent-3-enal?
5-phenylmethoxypent-3-enal has a molecular weight of 190.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxypent-3-enal is sourced from PubChem (CID 54324259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).