3-ethenylnonan-2-one;nonadecan-2-one

C30H58O2 — CID 159197887

IUPAC3-ethenylnonan-2-one;nonadecan-2-one
SMILESC=CC(CCCCCC)C(C)=O.CCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C19H38O.C11H20O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20;1-4-6-7-8-9-11(5-2)10(3)12/h3-18H2,1-2H3;5,11H,2,4,6-9H2,1,3H3
InChIKeyKOWZKVNMYZJIOH-UHFFFAOYSA-N
MW450.79 g/mol
LogP10.18
Rot. Bonds23

About 3-ethenylnonan-2-one;nonadecan-2-one

3-ethenylnonan-2-one;nonadecan-2-one (PubChem CID 159197887) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 3-ethenylnonan-2-one;nonadecan-2-one.

Molecular Properties

Compound Name3-ethenylnonan-2-one;nonadecan-2-one
PubChem CID159197887
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name3-ethenylnonan-2-one;nonadecan-2-one
SMILESC=CC(CCCCCC)C(C)=O.CCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C19H38O.C11H20O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20;1-4-6-7-8-9-11(5-2)10(3)12/h3-18H2,1-2H3;5,11H,2,4,6-9H2,1,3H3
InChIKeyKOWZKVNMYZJIOH-UHFFFAOYSA-N
XLogP10.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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octadecakis(hexane);nonan-2-one
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nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
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docosan-2-one
CID 522660
10-hydroxynonadecan-2-one
CID 15922920
(13R)-13-hydroxynonadecan-2-one
CID 58468474
17-methylpentacosan-2-one
CID 57068605
(7S)-7-hydroxydotriacontan-2-one
CID 162871149

Frequently Asked Questions

What is the IUPAC name of 3-ethenylnonan-2-one;nonadecan-2-one?
The IUPAC name of 3-ethenylnonan-2-one;nonadecan-2-one (CID 159197887) is 3-ethenylnonan-2-one;nonadecan-2-one.
What is the SMILES notation for 3-ethenylnonan-2-one;nonadecan-2-one?
The canonical SMILES for 3-ethenylnonan-2-one;nonadecan-2-one is C=CC(CCCCCC)C(C)=O.CCCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of 3-ethenylnonan-2-one;nonadecan-2-one?
The InChIKey is KOWZKVNMYZJIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O.C11H20O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20;1-4-6-7-8-9-11(5-2)10(3)12/h3-18H2,1-2H3;5,11H,2,4,6-9H2,1,3H3.
What are the key properties of 3-ethenylnonan-2-one;nonadecan-2-one?
3-ethenylnonan-2-one;nonadecan-2-one has a molecular weight of 450.79 g/mol, XLogP of 10.18, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylnonan-2-one;nonadecan-2-one is sourced from PubChem (CID 159197887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).