8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide

C31H54N2O5 — CID 173199656

IUPAC8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide
SMILESCCCCCCCCOc1cc(C=O)cc(OCCCCCCCC(=O)NN)c1OCCCCCCCC
InChIInChI=1S/C31H54N2O5/c1-3-5-7-9-13-17-21-36-28-24-27(26-34)25-29(31(28)38-23-19-14-10-8-6-4-2)37-22-18-15-11-12-16-20-30(35)33-32/h24-26H,3-23,32H2,1-2H3,(H,33,35)
InChIKeyRHBCVXJLTQYYAA-UHFFFAOYSA-N
MW534.78 g/mol
LogP7.69
Rot. Bonds26

About 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide

8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide (PubChem CID 173199656) has the molecular formula C31H54N2O5 and a molecular weight of 534.78 g/mol. Its IUPAC name is 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide.

Molecular Properties

Compound Name8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide
PubChem CID173199656
Molecular FormulaC31H54N2O5
Molecular Weight534.78 g/mol
Exact Mass534.40
IUPAC Name8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide
SMILESCCCCCCCCOc1cc(C=O)cc(OCCCCCCCC(=O)NN)c1OCCCCCCCC
InChIInChI=1S/C31H54N2O5/c1-3-5-7-9-13-17-21-36-28-24-27(26-34)25-29(31(28)38-23-19-14-10-8-6-4-2)37-22-18-15-11-12-16-20-30(35)33-32/h24-26H,3-23,32H2,1-2H3,(H,33,35)
InChIKeyRHBCVXJLTQYYAA-UHFFFAOYSA-N
XLogP7.69
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihexoxybenzaldehyde
CID 15316903
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
5-(2-chloro-4-formylphenoxy)pentanehydrazide
CID 55214580
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
5-(4-formylphenoxy)pentanehydrazide
CID 63569079
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767

Frequently Asked Questions

What is the IUPAC name of 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide?
The IUPAC name of 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide (CID 173199656) is 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide.
What is the SMILES notation for 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide?
The canonical SMILES for 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide is CCCCCCCCOc1cc(C=O)cc(OCCCCCCCC(=O)NN)c1OCCCCCCCC.
What is the InChIKey of 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide?
The InChIKey is RHBCVXJLTQYYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O5/c1-3-5-7-9-13-17-21-36-28-24-27(26-34)25-29(31(28)38-23-19-14-10-8-6-4-2)37-22-18-15-11-12-16-20-30(35)33-32/h24-26H,3-23,32H2,1-2H3,(H,33,35).
What are the key properties of 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide?
8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide has a molecular weight of 534.78 g/mol, XLogP of 7.69, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide is sourced from PubChem (CID 173199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).