3,5-didodecoxybenzaldehyde

C31H54O3 — CID 23127431

IUPAC3,5-didodecoxybenzaldehyde
SMILESCCCCCCCCCCCCOc1cc(C=O)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-33-30-25-29(28-32)26-31(27-30)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyYCPXCJBTHBYPPE-UHFFFAOYSA-N
MW474.77 g/mol
LogP10.10
Rot. Bonds25

About 3,5-didodecoxybenzaldehyde

3,5-didodecoxybenzaldehyde (PubChem CID 23127431) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 3,5-didodecoxybenzaldehyde.

Molecular Properties

Compound Name3,5-didodecoxybenzaldehyde
PubChem CID23127431
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name3,5-didodecoxybenzaldehyde
SMILESCCCCCCCCCCCCOc1cc(C=O)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-33-30-25-29(28-32)26-31(27-30)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyYCPXCJBTHBYPPE-UHFFFAOYSA-N
XLogP10.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 510.10
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'}

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Related Compounds

4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
3,5-bis(4-bromobutoxy)benzaldehyde
CID 121004759
3,4,5-trihexoxybenzaldehyde
CID 15316903
ethanol;4-octadecoxybenzaldehyde
CID 158692714
5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 174155515
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene
CID 101408171
1,3,5-tributoxybenzene
CID 15933337
3,5-bis(2-aminoethoxy)benzaldehyde
CID 89220527
5-butoxypyridine-3-carbaldehyde
CID 89111461

Frequently Asked Questions

What is the IUPAC name of 3,5-didodecoxybenzaldehyde?
The IUPAC name of 3,5-didodecoxybenzaldehyde (CID 23127431) is 3,5-didodecoxybenzaldehyde.
What is the SMILES notation for 3,5-didodecoxybenzaldehyde?
The canonical SMILES for 3,5-didodecoxybenzaldehyde is CCCCCCCCCCCCOc1cc(C=O)cc(OCCCCCCCCCCCC)c1.
What is the InChIKey of 3,5-didodecoxybenzaldehyde?
The InChIKey is YCPXCJBTHBYPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-33-30-25-29(28-32)26-31(27-30)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 3,5-didodecoxybenzaldehyde?
3,5-didodecoxybenzaldehyde has a molecular weight of 474.77 g/mol, XLogP of 10.10, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-didodecoxybenzaldehyde is sourced from PubChem (CID 23127431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).