11-octadecan-9-yl-10,12-dioctylhenicosane

C55H112 — CID 91046537

IUPAC11-octadecan-9-yl-10,12-dioctylhenicosane
SMILESCCCCCCCCCC(CCCCCCCC)C(C(CCCCCCCC)CCCCCCCCC)C(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C55H112/c1-7-13-19-25-31-37-43-49-52(46-40-34-28-22-16-10-4)55(53(47-41-35-29-23-17-11-5)50-44-38-32-26-20-14-8-2)54(48-42-36-30-24-18-12-6)51-45-39-33-27-21-15-9-3/h52-55H,7-51H2,1-6H3
InChIKeyRDGAFFYQGBULJM-UHFFFAOYSA-N
MW773.50 g/mol
LogP21.13
Rot. Bonds48

About 11-octadecan-9-yl-10,12-dioctylhenicosane

11-octadecan-9-yl-10,12-dioctylhenicosane (PubChem CID 91046537) has the molecular formula C55H112 and a molecular weight of 773.50 g/mol. Its IUPAC name is 11-octadecan-9-yl-10,12-dioctylhenicosane.

Molecular Properties

Compound Name11-octadecan-9-yl-10,12-dioctylhenicosane
PubChem CID91046537
Molecular FormulaC55H112
Molecular Weight773.50 g/mol
Exact Mass772.88
IUPAC Name11-octadecan-9-yl-10,12-dioctylhenicosane
SMILESCCCCCCCCCC(CCCCCCCC)C(C(CCCCCCCC)CCCCCCCCC)C(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C55H112/c1-7-13-19-25-31-37-43-49-52(46-40-34-28-22-16-10-4)55(53(47-41-35-29-23-17-11-5)50-44-38-32-26-20-14-8-2)54(48-42-36-30-24-18-12-6)51-45-39-33-27-21-15-9-3/h52-55H,7-51H2,1-6H3
InChIKeyRDGAFFYQGBULJM-UHFFFAOYSA-N
XLogP21.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.50
LogP ≤ 521.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11-octadecan-9-yl-10,12-dioctylhenicosane 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

9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
8,9-dibutylhexadecane
CID 530025
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
9,10-diethyloctadecane
CID 530164
7,8-dipropyltetradecane
CID 530307
19-heptadecan-3-ylnonatriacontane
CID 57212477
6-ethyl-7-pentyltetradecane
CID 123140274
5,6-diethyldodecane
CID 90761715
6-propan-2-yltridecane
CID 123704479
8-propan-2-ylpentadecane
CID 153475308

Frequently Asked Questions

What is the IUPAC name of 11-octadecan-9-yl-10,12-dioctylhenicosane?
The IUPAC name of 11-octadecan-9-yl-10,12-dioctylhenicosane (CID 91046537) is 11-octadecan-9-yl-10,12-dioctylhenicosane.
What is the SMILES notation for 11-octadecan-9-yl-10,12-dioctylhenicosane?
The canonical SMILES for 11-octadecan-9-yl-10,12-dioctylhenicosane is CCCCCCCCCC(CCCCCCCC)C(C(CCCCCCCC)CCCCCCCCC)C(CCCCCCCC)CCCCCCCCC.
What is the InChIKey of 11-octadecan-9-yl-10,12-dioctylhenicosane?
The InChIKey is RDGAFFYQGBULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H112/c1-7-13-19-25-31-37-43-49-52(46-40-34-28-22-16-10-4)55(53(47-41-35-29-23-17-11-5)50-44-38-32-26-20-14-8-2)54(48-42-36-30-24-18-12-6)51-45-39-33-27-21-15-9-3/h52-55H,7-51H2,1-6H3.
What are the key properties of 11-octadecan-9-yl-10,12-dioctylhenicosane?
11-octadecan-9-yl-10,12-dioctylhenicosane has a molecular weight of 773.50 g/mol, XLogP of 21.13, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octadecan-9-yl-10,12-dioctylhenicosane is sourced from PubChem (CID 91046537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).