3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde

C41H54O3 — CID 102474145

IUPAC3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde
SMILESC=CCCCCCCCCCOc1ccc(-c2cc(C=O)cc(-c3ccc(OCCCCCCCCCC=C)cc3)c2)cc1
InChIInChI=1S/C41H54O3/c1-3-5-7-9-11-13-15-17-19-29-43-40-25-21-36(22-26-40)38-31-35(34-42)32-39(33-38)37-23-27-41(28-24-37)44-30-20-18-16-14-12-10-8-6-4-2/h3-4,21-28,31-34H,1-2,5-20,29-30H2
InChIKeyLABMFDRWSAGBGZ-UHFFFAOYSA-N
MW594.88 g/mol
LogP12.20
Rot. Bonds25

About 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde

3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde (PubChem CID 102474145) has the molecular formula C41H54O3 and a molecular weight of 594.88 g/mol. Its IUPAC name is 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde.

Molecular Properties

Compound Name3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde
PubChem CID102474145
Molecular FormulaC41H54O3
Molecular Weight594.88 g/mol
Exact Mass594.41
IUPAC Name3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde
SMILESC=CCCCCCCCCCOc1ccc(-c2cc(C=O)cc(-c3ccc(OCCCCCCCCCC=C)cc3)c2)cc1
InChIInChI=1S/C41H54O3/c1-3-5-7-9-11-13-15-17-19-29-43-40-25-21-36(22-26-40)38-31-35(34-42)32-39(33-38)37-23-27-41(28-24-37)44-30-20-18-16-14-12-10-8-6-4-2/h3-4,21-28,31-34H,1-2,5-20,29-30H2
InChIKeyLABMFDRWSAGBGZ-UHFFFAOYSA-N
XLogP12.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-hept-6-enoxybenzaldehyde
CID 107007342
1-methyl-4-tridec-12-enoxybenzene
CID 139447523
1-undec-10-enoxy-4-[(4-undec-10-enoxyphenyl)methyl]benzene
CID 132933254
1-ethenyl-4-hex-5-enoxybenzene
CID 86167911
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
2-hydroxy-5-undec-10-enoxybenzaldehyde
CID 21260819
4-[4-(8-hydroxyoctoxy)phenyl]benzaldehyde
CID 18979506
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
CID 139786123
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde?
The IUPAC name of 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde (CID 102474145) is 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde.
What is the SMILES notation for 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde?
The canonical SMILES for 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde is C=CCCCCCCCCCOc1ccc(-c2cc(C=O)cc(-c3ccc(OCCCCCCCCCC=C)cc3)c2)cc1.
What is the InChIKey of 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde?
The InChIKey is LABMFDRWSAGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54O3/c1-3-5-7-9-11-13-15-17-19-29-43-40-25-21-36(22-26-40)38-31-35(34-42)32-39(33-38)37-23-27-41(28-24-37)44-30-20-18-16-14-12-10-8-6-4-2/h3-4,21-28,31-34H,1-2,5-20,29-30H2.
What are the key properties of 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde?
3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde has a molecular weight of 594.88 g/mol, XLogP of 12.20, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde is sourced from PubChem (CID 102474145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).