2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde

C22H30O4 — CID 173446357

IUPAC2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CCC1C(O)CCC1C=CC(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C22H30O4/c23-14-13-20-18(10-12-21(20)24)9-11-19(16-17-6-2-1-3-7-17)26-22-8-4-5-15-25-22/h1-3,6-7,9,11,14,18-22,24H,4-5,8,10,12-13,15-16H2
InChIKeyXZIQFDZJKKXVGI-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.67
Rot. Bonds8

About 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde

2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde (PubChem CID 173446357) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
PubChem CID173446357
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
SMILESO=CCC1C(O)CCC1C=CC(Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C22H30O4/c23-14-13-20-18(10-12-21(20)24)9-11-19(16-17-6-2-1-3-7-17)26-22-8-4-5-15-25-22/h1-3,6-7,9,11,14,18-22,24H,4-5,8,10,12-13,15-16H2
InChIKeyXZIQFDZJKKXVGI-UHFFFAOYSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
CID 88826697
2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid
CID 70561765
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate
CID 70480196
2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
CID 11330416
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 21071964
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 173451889

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde (CID 173446357) is 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde is O=CCC1C(O)CCC1C=CC(Cc1ccccc1)OC1CCCCO1.
What is the InChIKey of 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde?
The InChIKey is XZIQFDZJKKXVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c23-14-13-20-18(10-12-21(20)24)9-11-19(16-17-6-2-1-3-7-17)26-22-8-4-5-15-25-22/h1-3,6-7,9,11,14,18-22,24H,4-5,8,10,12-13,15-16H2.
What are the key properties of 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde?
2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde has a molecular weight of 358.48 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 173446357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).