9-butyltetracosane;icosane;oct-1-ene

C56H116 — CID 159857155

IUPAC9-butyltetracosane;icosane;oct-1-ene
SMILESC=CCCCCCC.CCCCCCCCCCCCCCCC(CCCC)CCCCCCCC.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H58.C20H42.C8H16/c1-4-7-10-12-14-15-16-17-18-19-20-22-24-27-28(25-9-6-3)26-23-21-13-11-8-5-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-8-6-4-2/h28H,4-27H2,1-3H3;3-20H2,1-2H3;3H,1,4-8H2,2H3
InChIKeyNQRBNQOHWPZWOZ-UHFFFAOYSA-N
MW789.54 g/mol
LogP22.22
Rot. Bonds46

About 9-butyltetracosane;icosane;oct-1-ene

9-butyltetracosane;icosane;oct-1-ene (PubChem CID 159857155) has the molecular formula C56H116 and a molecular weight of 789.54 g/mol. Its IUPAC name is 9-butyltetracosane;icosane;oct-1-ene.

Molecular Properties

Compound Name9-butyltetracosane;icosane;oct-1-ene
PubChem CID159857155
Molecular FormulaC56H116
Molecular Weight789.54 g/mol
Exact Mass788.91
IUPAC Name9-butyltetracosane;icosane;oct-1-ene
SMILESC=CCCCCCC.CCCCCCCCCCCCCCCC(CCCC)CCCCCCCC.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H58.C20H42.C8H16/c1-4-7-10-12-14-15-16-17-18-19-20-22-24-27-28(25-9-6-3)26-23-21-13-11-8-5-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-8-6-4-2/h28H,4-27H2,1-3H3;3-20H2,1-2H3;3H,1,4-8H2,2H3
InChIKeyNQRBNQOHWPZWOZ-UHFFFAOYSA-N
XLogP22.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.54
LogP ≤ 522.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-butyltetracosane;icosane;oct-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-pentyltridec-1-ene
CID 123620244
12-pentyltricosa-1,22-diene
CID 102409743
26-heptadecylnonapentacont-1-ene
CID 123445046
7-butylundec-1-ene
CID 174048295
7-propylundec-1-ene
CID 174048285
8-ethylpentadec-1-ene
CID 91081893
9-ethylhexadec-1-ene
CID 163949602
10-ethyldocos-1-ene
CID 91804827
9-propyldodec-1-ene
CID 174048054
2-butylundec-10-en-1-amine
CID 87482538
6-ethyltridec-1-ene
CID 174048481
6-propyldec-1-ene
CID 22251175

Frequently Asked Questions

What is the IUPAC name of 9-butyltetracosane;icosane;oct-1-ene?
The IUPAC name of 9-butyltetracosane;icosane;oct-1-ene (CID 159857155) is 9-butyltetracosane;icosane;oct-1-ene.
What is the SMILES notation for 9-butyltetracosane;icosane;oct-1-ene?
The canonical SMILES for 9-butyltetracosane;icosane;oct-1-ene is C=CCCCCCC.CCCCCCCCCCCCCCCC(CCCC)CCCCCCCC.CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 9-butyltetracosane;icosane;oct-1-ene?
The InChIKey is NQRBNQOHWPZWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58.C20H42.C8H16/c1-4-7-10-12-14-15-16-17-18-19-20-22-24-27-28(25-9-6-3)26-23-21-13-11-8-5-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-8-6-4-2/h28H,4-27H2,1-3H3;3-20H2,1-2H3;3H,1,4-8H2,2H3.
What are the key properties of 9-butyltetracosane;icosane;oct-1-ene?
9-butyltetracosane;icosane;oct-1-ene has a molecular weight of 789.54 g/mol, XLogP of 22.22, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyltetracosane;icosane;oct-1-ene is sourced from PubChem (CID 159857155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).