nonatriacontane-16,17-dione

C39H76O2 — CID 175447711

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

About nonatriacontane-16,17-dione

nonatriacontane-16,17-dione (PubChem CID 175447711) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is nonatriacontane-16,17-dione.

Molecular Properties

Compound Namenonatriacontane-16,17-dione
PubChem CID175447711
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Namenonatriacontane-16,17-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-39(41)38(40)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
InChIKeyMPRVARMQZJAPHK-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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chromium;2-oxooctanoic acid
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CID 23623890
CID 23623890
octadecanoate
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Frequently Asked Questions

What is the IUPAC name of nonatriacontane-16,17-dione?
The IUPAC name of nonatriacontane-16,17-dione (CID 175447711) is nonatriacontane-16,17-dione.
What is the SMILES notation for nonatriacontane-16,17-dione?
The canonical SMILES for nonatriacontane-16,17-dione is CCCCCCCCCCCCCCCCCCCCCCC(=O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of nonatriacontane-16,17-dione?
The InChIKey is MPRVARMQZJAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-39(41)38(40)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h3-37H2,1-2H3.
What are the key properties of nonatriacontane-16,17-dione?
nonatriacontane-16,17-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-16,17-dione is sourced from PubChem (CID 175447711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).