ethanol;4-octadecoxybenzaldehyde

C27H48O3 — CID 158692714

IUPACethanol;4-octadecoxybenzaldehyde
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1.CCO
InChIInChI=1S/C25H42O2.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25;1-2-3/h18-21,23H,2-17,22H2,1H3;3H,2H2,1H3
InChIKeyIGOBDYPYVPFJPN-UHFFFAOYSA-N
MW420.68 g/mol
LogP8.14
Rot. Bonds19

About ethanol;4-octadecoxybenzaldehyde

ethanol;4-octadecoxybenzaldehyde (PubChem CID 158692714) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is ethanol;4-octadecoxybenzaldehyde.

Molecular Properties

Compound Nameethanol;4-octadecoxybenzaldehyde
PubChem CID158692714
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Nameethanol;4-octadecoxybenzaldehyde
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1.CCO
InChIInChI=1S/C25H42O2.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25;1-2-3/h18-21,23H,2-17,22H2,1H3;3H,2H2,1H3
InChIKeyIGOBDYPYVPFJPN-UHFFFAOYSA-N
XLogP8.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
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
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
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-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
CID 145140760
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102

Frequently Asked Questions

What is the IUPAC name of ethanol;4-octadecoxybenzaldehyde?
The IUPAC name of ethanol;4-octadecoxybenzaldehyde (CID 158692714) is ethanol;4-octadecoxybenzaldehyde.
What is the SMILES notation for ethanol;4-octadecoxybenzaldehyde?
The canonical SMILES for ethanol;4-octadecoxybenzaldehyde is CCCCCCCCCCCCCCCCCCOc1ccc(C=O)cc1.CCO.
What is the InChIKey of ethanol;4-octadecoxybenzaldehyde?
The InChIKey is IGOBDYPYVPFJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25;1-2-3/h18-21,23H,2-17,22H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;4-octadecoxybenzaldehyde?
ethanol;4-octadecoxybenzaldehyde has a molecular weight of 420.68 g/mol, XLogP of 8.14, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-octadecoxybenzaldehyde is sourced from PubChem (CID 158692714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).