19-heptadecan-3-ylnonatriacontane

C56H114 — CID 57212477

IUPAC19-heptadecan-3-ylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(CC)CCCCCCCCCCCCCC
InChIInChI=1S/C56H114/c1-5-9-12-15-18-21-24-27-29-31-32-34-36-39-42-45-48-51-54-56(55(8-4)52-49-46-43-40-37-26-23-20-17-14-11-7-3)53-50-47-44-41-38-35-33-30-28-25-22-19-16-13-10-6-2/h55-56H,5-54H2,1-4H3
InChIKeyBJROULQTMIZPJT-UHFFFAOYSA-N
MW787.53 g/mol
LogP21.80
Rot. Bonds51

About 19-heptadecan-3-ylnonatriacontane

19-heptadecan-3-ylnonatriacontane (PubChem CID 57212477) has the molecular formula C56H114 and a molecular weight of 787.53 g/mol. Its IUPAC name is 19-heptadecan-3-ylnonatriacontane.

Molecular Properties

Compound Name19-heptadecan-3-ylnonatriacontane
PubChem CID57212477
Molecular FormulaC56H114
Molecular Weight787.53 g/mol
Exact Mass786.89
IUPAC Name19-heptadecan-3-ylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(CC)CCCCCCCCCCCCCC
InChIInChI=1S/C56H114/c1-5-9-12-15-18-21-24-27-29-31-32-34-36-39-42-45-48-51-54-56(55(8-4)52-49-46-43-40-37-26-23-20-17-14-11-7-3)53-50-47-44-41-38-35-33-30-28-25-22-19-16-13-10-6-2/h55-56H,5-54H2,1-4H3
InChIKeyBJROULQTMIZPJT-UHFFFAOYSA-N
XLogP21.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.53
LogP ≤ 521.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-7-pentyltetradecane
CID 123140274
5-butyl-6-ethyldodecane
CID 529932
9,10-diethyloctadecane
CID 530164
7-ethyl-6-propyltridecane
CID 530352
5,6-diethyldodecane
CID 90761715
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
CID 21470284
8,9-dibutylhexadecane
CID 530025
8-ethyl-7-methylhexadecane
CID 56974440
4-ethyl-3-methylundecane
CID 57279647
8-hexyl-7-propyltriacontane
CID 21490607
4,5-dipropyltetradecane
CID 21490606

Frequently Asked Questions

What is the IUPAC name of 19-heptadecan-3-ylnonatriacontane?
The IUPAC name of 19-heptadecan-3-ylnonatriacontane (CID 57212477) is 19-heptadecan-3-ylnonatriacontane.
What is the SMILES notation for 19-heptadecan-3-ylnonatriacontane?
The canonical SMILES for 19-heptadecan-3-ylnonatriacontane is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(CC)CCCCCCCCCCCCCC.
What is the InChIKey of 19-heptadecan-3-ylnonatriacontane?
The InChIKey is BJROULQTMIZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H114/c1-5-9-12-15-18-21-24-27-29-31-32-34-36-39-42-45-48-51-54-56(55(8-4)52-49-46-43-40-37-26-23-20-17-14-11-7-3)53-50-47-44-41-38-35-33-30-28-25-22-19-16-13-10-6-2/h55-56H,5-54H2,1-4H3.
What are the key properties of 19-heptadecan-3-ylnonatriacontane?
19-heptadecan-3-ylnonatriacontane has a molecular weight of 787.53 g/mol, XLogP of 21.80, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-heptadecan-3-ylnonatriacontane is sourced from PubChem (CID 57212477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).