4-icosoxybenzaldehyde

C27H46O2 — CID 23127488

IUPAC4-icosoxybenzaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-27-22-20-26(25-28)21-23-27/h20-23,25H,2-19,24H2,1H3
InChIKeyQXOXUFDRMSLUCT-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.92
Rot. Bonds21

About 4-icosoxybenzaldehyde

4-icosoxybenzaldehyde (PubChem CID 23127488) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 4-icosoxybenzaldehyde.

Molecular Properties

Compound Name4-icosoxybenzaldehyde
PubChem CID23127488
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name4-icosoxybenzaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-27-22-20-26(25-28)21-23-27/h20-23,25H,2-19,24H2,1H3
InChIKeyQXOXUFDRMSLUCT-UHFFFAOYSA-N
XLogP8.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.92
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'}

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Related Compounds

4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028

Frequently Asked Questions

What is the IUPAC name of 4-icosoxybenzaldehyde?
The IUPAC name of 4-icosoxybenzaldehyde (CID 23127488) is 4-icosoxybenzaldehyde.
What is the SMILES notation for 4-icosoxybenzaldehyde?
The canonical SMILES for 4-icosoxybenzaldehyde is CCCCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of 4-icosoxybenzaldehyde?
The InChIKey is QXOXUFDRMSLUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-27-22-20-26(25-28)21-23-27/h20-23,25H,2-19,24H2,1H3.
What are the key properties of 4-icosoxybenzaldehyde?
4-icosoxybenzaldehyde has a molecular weight of 402.66 g/mol, XLogP of 8.92, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-icosoxybenzaldehyde is sourced from PubChem (CID 23127488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).