nonatriacontane-8,29-dione

C39H76O2 — CID 150237018

IUPACnonatriacontane-8,29-dione
SMILESCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCC
InChIInChI=1S/C39H76O2/c1-3-5-7-9-10-23-27-31-36-39(41)37-33-29-25-22-20-18-16-14-12-11-13-15-17-19-21-24-28-32-35-38(40)34-30-26-8-6-4-2/h3-37H2,1-2H3
InChIKeyFWSMTOGCLVQUPE-UHFFFAOYSA-N
MW577.04 g/mol
LogP13.82
Rot. Bonds36

About nonatriacontane-8,29-dione

nonatriacontane-8,29-dione (PubChem CID 150237018) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is nonatriacontane-8,29-dione.

Molecular Properties

Compound Namenonatriacontane-8,29-dione
PubChem CID150237018
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Namenonatriacontane-8,29-dione
SMILESCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCC
InChIInChI=1S/C39H76O2/c1-3-5-7-9-10-23-27-31-36-39(41)37-33-29-25-22-20-18-16-14-12-11-13-15-17-19-21-24-28-32-35-38(40)34-30-26-8-6-4-2/h3-37H2,1-2H3
InChIKeyFWSMTOGCLVQUPE-UHFFFAOYSA-N
XLogP13.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
tetracosane-3,13-dione
CID 143607999
1-hydroxyheptadecane-2,9-dione
CID 153452315

Frequently Asked Questions

What is the IUPAC name of nonatriacontane-8,29-dione?
The IUPAC name of nonatriacontane-8,29-dione (CID 150237018) is nonatriacontane-8,29-dione.
What is the SMILES notation for nonatriacontane-8,29-dione?
The canonical SMILES for nonatriacontane-8,29-dione is CCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCC.
What is the InChIKey of nonatriacontane-8,29-dione?
The InChIKey is FWSMTOGCLVQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O2/c1-3-5-7-9-10-23-27-31-36-39(41)37-33-29-25-22-20-18-16-14-12-11-13-15-17-19-21-24-28-32-35-38(40)34-30-26-8-6-4-2/h3-37H2,1-2H3.
What are the key properties of nonatriacontane-8,29-dione?
nonatriacontane-8,29-dione has a molecular weight of 577.04 g/mol, XLogP of 13.82, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonatriacontane-8,29-dione is sourced from PubChem (CID 150237018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).