(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol

C22H26O4 — CID 165000791

IUPAC(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
SMILESO=C/C=C\COCc1ccccc1.OC/C=C\COCc1ccccc1
InChIInChI=1S/C11H14O2.C11H12O2/c2*12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-7,12H,8-10H2;1-8H,9-10H2/b2*5-4-
InChIKeyIFKRFCGXTGKACT-KERYXKJGSA-N
MW354.45 g/mol
LogP3.71
Rot. Bonds10

About (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol

(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol (PubChem CID 165000791) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
PubChem CID165000791
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
SMILESO=C/C=C\COCc1ccccc1.OC/C=C\COCc1ccccc1
InChIInChI=1S/C11H14O2.C11H12O2/c2*12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-7,12H,8-10H2;1-8H,9-10H2/b2*5-4-
InChIKeyIFKRFCGXTGKACT-KERYXKJGSA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-phenylmethoxybut-2-enal
CID 56616610
(2E,4E)-6-phenylmethoxyhexa-2,4-dienal
CID 101487921
(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
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
(Z)-4-(naphthalen-2-ylmethoxy)but-2-en-1-ol
CID 53305482
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507

Frequently Asked Questions

What is the IUPAC name of (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol?
The IUPAC name of (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol (CID 165000791) is (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol.
What is the SMILES notation for (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol?
The canonical SMILES for (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol is O=C/C=C\COCc1ccccc1.OC/C=C\COCc1ccccc1.
What is the InChIKey of (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol?
The InChIKey is IFKRFCGXTGKACT-KERYXKJGSA-N. The full InChI is InChI=1S/C11H14O2.C11H12O2/c2*12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-7,12H,8-10H2;1-8H,9-10H2/b2*5-4-.
What are the key properties of (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol?
(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol has a molecular weight of 354.45 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol is sourced from PubChem (CID 165000791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).