octadecakis(hexane);nonan-2-one

C117H270O — CID 173226284

IUPACoctadecakis(hexane);nonan-2-one
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCCCC(C)=O
InChIInChI=1S/C9H18O.18C6H14/c1-3-4-5-6-7-8-9(2)10;18*1-3-5-6-4-2/h3-8H2,1-2H3;18*3-6H2,1-2H3
InChIKeyBOWSTZCGALXTAK-UHFFFAOYSA-N
MW1693.45 g/mol
LogP49.49
Rot. Bonds60

About octadecakis(hexane);nonan-2-one

octadecakis(hexane);nonan-2-one (PubChem CID 173226284) has the molecular formula C117H270O and a molecular weight of 1693.45 g/mol. Its IUPAC name is octadecakis(hexane);nonan-2-one.

Molecular Properties

Compound Nameoctadecakis(hexane);nonan-2-one
PubChem CID173226284
Molecular FormulaC117H270O
Molecular Weight1693.45 g/mol
Exact Mass1692.11
IUPAC Nameoctadecakis(hexane);nonan-2-one
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCCCC(C)=O
InChIInChI=1S/C9H18O.18C6H14/c1-3-4-5-6-7-8-9(2)10;18*1-3-5-6-4-2/h3-8H2,1-2H3;18*3-6H2,1-2H3
InChIKeyBOWSTZCGALXTAK-UHFFFAOYSA-N
XLogP49.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds60
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001693.45
LogP ≤ 549.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
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nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
sodium;ethane;heptadecan-2-one
CID 167668217
formaldehyde;octan-2-one
CID 22056500
molybdenum;octan-2-one;hydrate
CID 174900945

Frequently Asked Questions

What is the IUPAC name of octadecakis(hexane);nonan-2-one?
The IUPAC name of octadecakis(hexane);nonan-2-one (CID 173226284) is octadecakis(hexane);nonan-2-one.
What is the SMILES notation for octadecakis(hexane);nonan-2-one?
The canonical SMILES for octadecakis(hexane);nonan-2-one is CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCCCC(C)=O.
What is the InChIKey of octadecakis(hexane);nonan-2-one?
The InChIKey is BOWSTZCGALXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.18C6H14/c1-3-4-5-6-7-8-9(2)10;18*1-3-5-6-4-2/h3-8H2,1-2H3;18*3-6H2,1-2H3.
What are the key properties of octadecakis(hexane);nonan-2-one?
octadecakis(hexane);nonan-2-one has a molecular weight of 1693.45 g/mol, XLogP of 49.49, 60 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecakis(hexane);nonan-2-one is sourced from PubChem (CID 173226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).