4,5-di(tridecoxy)furan-2-carbaldehyde

C31H56O4 — CID 177254430

IUPAC4,5-di(tridecoxy)furan-2-carbaldehyde
SMILESCCCCCCCCCCCCCOc1cc(C=O)oc1OCCCCCCCCCCCCC
InChIInChI=1S/C31H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-30-27-29(28-32)35-31(30)34-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyJQRSXBJICWTKFG-UHFFFAOYSA-N
MW492.79 g/mol
LogP10.47
Rot. Bonds27

About 4,5-di(tridecoxy)furan-2-carbaldehyde

4,5-di(tridecoxy)furan-2-carbaldehyde (PubChem CID 177254430) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 4,5-di(tridecoxy)furan-2-carbaldehyde.

Molecular Properties

Compound Name4,5-di(tridecoxy)furan-2-carbaldehyde
PubChem CID177254430
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name4,5-di(tridecoxy)furan-2-carbaldehyde
SMILESCCCCCCCCCCCCCOc1cc(C=O)oc1OCCCCCCCCCCCCC
InChIInChI=1S/C31H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-30-27-29(28-32)35-31(30)34-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyJQRSXBJICWTKFG-UHFFFAOYSA-N
XLogP10.47
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(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
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3,4,5-trihexoxybenzaldehyde
CID 15316903
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde
CID 59121378
3,5-didodecoxybenzaldehyde
CID 23127431

Frequently Asked Questions

What is the IUPAC name of 4,5-di(tridecoxy)furan-2-carbaldehyde?
The IUPAC name of 4,5-di(tridecoxy)furan-2-carbaldehyde (CID 177254430) is 4,5-di(tridecoxy)furan-2-carbaldehyde.
What is the SMILES notation for 4,5-di(tridecoxy)furan-2-carbaldehyde?
The canonical SMILES for 4,5-di(tridecoxy)furan-2-carbaldehyde is CCCCCCCCCCCCCOc1cc(C=O)oc1OCCCCCCCCCCCCC.
What is the InChIKey of 4,5-di(tridecoxy)furan-2-carbaldehyde?
The InChIKey is JQRSXBJICWTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-30-27-29(28-32)35-31(30)34-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 4,5-di(tridecoxy)furan-2-carbaldehyde?
4,5-di(tridecoxy)furan-2-carbaldehyde has a molecular weight of 492.79 g/mol, XLogP of 10.47, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(tridecoxy)furan-2-carbaldehyde is sourced from PubChem (CID 177254430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).