17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione

C40H71NO2 — CID 173099527

IUPAC17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(CC)(C(=O)CCCCCCCCCCCCCCC)c1cccnc1
InChIInChI=1S/C40H71NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-38(42)40(6-3,37-32-31-35-41-36-37)39(43)34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h31-32,35-36H,4-30,33-34H2,1-3H3
InChIKeyGVRJHHVXRDKWED-UHFFFAOYSA-N
MW598.01 g/mol
LogP12.83
Rot. Bonds32

About 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione

17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione (PubChem CID 173099527) has the molecular formula C40H71NO2 and a molecular weight of 598.01 g/mol. Its IUPAC name is 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione.

Molecular Properties

Compound Name17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione
PubChem CID173099527
Molecular FormulaC40H71NO2
Molecular Weight598.01 g/mol
Exact Mass597.55
IUPAC Name17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(CC)(C(=O)CCCCCCCCCCCCCCC)c1cccnc1
InChIInChI=1S/C40H71NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-38(42)40(6-3,37-32-31-35-41-36-37)39(43)34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h31-32,35-36H,4-30,33-34H2,1-3H3
InChIKeyGVRJHHVXRDKWED-UHFFFAOYSA-N
XLogP12.83
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-3-ylundecan-1-one
CID 19756112
3-(2-methyloctan-2-yl)pyridine
CID 126558457
1-pyridin-3-yldecan-2-one
CID 62621024
2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114994633
2-pyridin-3-yloctan-2-amine
CID 174517914
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
dodecanoyl pyridine-3-carboxylate
CID 23450156
3-(5-methylnonan-5-yl)pyridine
CID 139543665
(pyridin-3-ylamino) decanoate
CID 150161934
N'-decanoylpyridine-3-carbohydrazide
CID 132992060
N'-dodecanoylpyridine-3-carbohydrazide
CID 171977470
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione?
The IUPAC name of 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione (CID 173099527) is 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione.
What is the SMILES notation for 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione?
The canonical SMILES for 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione is CCCCCCCCCCCCCCCC(=O)C(CC)(C(=O)CCCCCCCCCCCCCCC)c1cccnc1.
What is the InChIKey of 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione?
The InChIKey is GVRJHHVXRDKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-38(42)40(6-3,37-32-31-35-41-36-37)39(43)34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h31-32,35-36H,4-30,33-34H2,1-3H3.
What are the key properties of 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione?
17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione has a molecular weight of 598.01 g/mol, XLogP of 12.83, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione is sourced from PubChem (CID 173099527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).