4-ethynyl-2,5-dioctoxybenzaldehyde

C25H38O3 — CID 71440726

IUPAC4-ethynyl-2,5-dioctoxybenzaldehyde
SMILESC#Cc1cc(OCCCCCCCC)c(C=O)cc1OCCCCCCCC
InChIInChI=1S/C25H38O3/c1-4-7-9-11-13-15-17-27-24-20-23(21-26)25(19-22(24)6-3)28-18-16-14-12-10-8-5-2/h3,19-21H,4-5,7-18H2,1-2H3
InChIKeyDLBYHRLUSVOIJW-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.96
Rot. Bonds17

About 4-ethynyl-2,5-dioctoxybenzaldehyde

4-ethynyl-2,5-dioctoxybenzaldehyde (PubChem CID 71440726) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-ethynyl-2,5-dioctoxybenzaldehyde.

Molecular Properties

Compound Name4-ethynyl-2,5-dioctoxybenzaldehyde
PubChem CID71440726
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name4-ethynyl-2,5-dioctoxybenzaldehyde
SMILESC#Cc1cc(OCCCCCCCC)c(C=O)cc1OCCCCCCCC
InChIInChI=1S/C25H38O3/c1-4-7-9-11-13-15-17-27-24-20-23(21-26)25(19-22(24)6-3)28-18-16-14-12-10-8-5-2/h3,19-21H,4-5,7-18H2,1-2H3
InChIKeyDLBYHRLUSVOIJW-UHFFFAOYSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.96
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
2-decoxy-5-nitrobenzaldehyde
CID 25058968
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol
CID 142684444
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene
CID 177421648
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,5-dioctoxybenzaldehyde?
The IUPAC name of 4-ethynyl-2,5-dioctoxybenzaldehyde (CID 71440726) is 4-ethynyl-2,5-dioctoxybenzaldehyde.
What is the SMILES notation for 4-ethynyl-2,5-dioctoxybenzaldehyde?
The canonical SMILES for 4-ethynyl-2,5-dioctoxybenzaldehyde is C#Cc1cc(OCCCCCCCC)c(C=O)cc1OCCCCCCCC.
What is the InChIKey of 4-ethynyl-2,5-dioctoxybenzaldehyde?
The InChIKey is DLBYHRLUSVOIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-4-7-9-11-13-15-17-27-24-20-23(21-26)25(19-22(24)6-3)28-18-16-14-12-10-8-5-2/h3,19-21H,4-5,7-18H2,1-2H3.
What are the key properties of 4-ethynyl-2,5-dioctoxybenzaldehyde?
4-ethynyl-2,5-dioctoxybenzaldehyde has a molecular weight of 386.58 g/mol, XLogP of 6.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,5-dioctoxybenzaldehyde is sourced from PubChem (CID 71440726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).