4-phenylmethoxybut-2-enal

C11H12O2 — CID 56616610

IUPAC4-phenylmethoxybut-2-enal
SMILESO=CC=CCOCc1ccccc1
InChIInChI=1S/C11H12O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-8H,9-10H2
InChIKeyNBGHOPTZIQWHKY-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.96
Rot. Bonds5

About 4-phenylmethoxybut-2-enal

4-phenylmethoxybut-2-enal (PubChem CID 56616610) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-phenylmethoxybut-2-enal.

Molecular Properties

Compound Name4-phenylmethoxybut-2-enal
PubChem CID56616610
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name4-phenylmethoxybut-2-enal
SMILESO=CC=CCOCc1ccccc1
InChIInChI=1S/C11H12O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-8H,9-10H2
InChIKeyNBGHOPTZIQWHKY-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-6-phenylmethoxyhexa-2,4-dienal
CID 101487921
(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
CID 165000791
(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal
CID 11818089
5-phenylmethoxypent-3-enal
CID 54324259
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybut-2-enal?
The IUPAC name of 4-phenylmethoxybut-2-enal (CID 56616610) is 4-phenylmethoxybut-2-enal.
What is the SMILES notation for 4-phenylmethoxybut-2-enal?
The canonical SMILES for 4-phenylmethoxybut-2-enal is O=CC=CCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybut-2-enal?
The InChIKey is NBGHOPTZIQWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-8H,9-10H2.
What are the key properties of 4-phenylmethoxybut-2-enal?
4-phenylmethoxybut-2-enal has a molecular weight of 176.22 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybut-2-enal is sourced from PubChem (CID 56616610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).