nonatriacontan-2-one

C39H78O — CID 141365496

IUPACnonatriacontan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C39H78O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(2)40/h3-38H2,1-2H3
InChIKeySBYHWDVUUUAYML-UHFFFAOYSA-N
MW563.05 g/mol
LogP14.64
Rot. Bonds36

About nonatriacontan-2-one

nonatriacontan-2-one (PubChem CID 141365496) has the molecular formula C39H78O and a molecular weight of 563.05 g/mol. Its IUPAC name is nonatriacontan-2-one.

Molecular Properties

Compound Namenonatriacontan-2-one
PubChem CID141365496
Molecular FormulaC39H78O
Molecular Weight563.05 g/mol
Exact Mass562.61
IUPAC Namenonatriacontan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C39H78O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(2)40/h3-38H2,1-2H3
InChIKeySBYHWDVUUUAYML-UHFFFAOYSA-N
XLogP14.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 514.64
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

octadecakis(hexane);nonan-2-one
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nonan-2-one
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decan-2-one
CID 12741
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CID 529806
docosan-2-one
CID 522660
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
molybdenum;octan-2-one;hydrate
CID 174900945
sodium;ethane;heptadecan-2-one
CID 167668217
formaldehyde;octan-2-one
CID 22056500

Frequently Asked Questions

What is the IUPAC name of nonatriacontan-2-one?
The IUPAC name of nonatriacontan-2-one (CID 141365496) is nonatriacontan-2-one.
What is the SMILES notation for nonatriacontan-2-one?
The canonical SMILES for nonatriacontan-2-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of nonatriacontan-2-one?
The InChIKey is SBYHWDVUUUAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(2)40/h3-38H2,1-2H3.
What are the key properties of nonatriacontan-2-one?
nonatriacontan-2-one has a molecular weight of 563.05 g/mol, XLogP of 14.64, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nonatriacontan-2-one is sourced from PubChem (CID 141365496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).