N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one

C30H51NO4 — CID 176967427

IUPACN-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one
SMILESC=CC(CCC(=O)CCC)C(C)CC.CC.CC.CCC(=O)Nc1cccc(C(C)=O)c1C(C)=O
InChIInChI=1S/C13H15NO3.C13H24O.2C2H6/c1-4-12(17)14-11-7-5-6-10(8(2)15)13(11)9(3)16;1-5-8-13(14)10-9-12(7-3)11(4)6-2;2*1-2/h5-7H,4H2,1-3H3,(H,14,17);7,11-12H,3,5-6,8-10H2,1-2,4H3;2*1-2H3
InChIKeyUOFQWCIHRPRBCC-UHFFFAOYSA-N
MW489.74 g/mol
LogP8.48
Rot. Bonds12

About N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one

N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one (PubChem CID 176967427) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one.

Molecular Properties

Compound NameN-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one
PubChem CID176967427
Molecular FormulaC30H51NO4
Molecular Weight489.74 g/mol
Exact Mass489.38
IUPAC NameN-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one
SMILESC=CC(CCC(=O)CCC)C(C)CC.CC.CC.CCC(=O)Nc1cccc(C(C)=O)c1C(C)=O
InChIInChI=1S/C13H15NO3.C13H24O.2C2H6/c1-4-12(17)14-11-7-5-6-10(8(2)15)13(11)9(3)16;1-5-8-13(14)10-9-12(7-3)11(4)6-2;2*1-2/h5-7H,4H2,1-3H3,(H,14,17);7,11-12H,3,5-6,8-10H2,1-2,4H3;2*1-2H3
InChIKeyUOFQWCIHRPRBCC-UHFFFAOYSA-N
XLogP8.48
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-diacetylphenyl)propanamide
CID 176967428
2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione
CID 162360629
N-[3-(hexan-3-ylamino)-2-methylphenyl]propanamide
CID 103930833
N-[3-(hex-5-en-2-ylamino)-2-methylphenyl]propanamide
CID 104583783
N-(2-acetamidophenyl)propanamide
CID 885895
(E)-2-methyl-N-[2-methyl-3-(propanoylamino)phenyl]pent-2-enamide
CID 94151525
N-[2-(bromomethyl)phenyl]butanamide
CID 70105715
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
N-(5-hydroxynaphthalen-1-yl)propanamide
CID 12882754
N-(2-propan-2-ylphenyl)propanamide
CID 723442
N-[2-(1-hydroxyethyl)phenyl]butanamide
CID 43508507
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one?
The IUPAC name of N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one (CID 176967427) is N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one.
What is the SMILES notation for N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one?
The canonical SMILES for N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one is C=CC(CCC(=O)CCC)C(C)CC.CC.CC.CCC(=O)Nc1cccc(C(C)=O)c1C(C)=O.
What is the InChIKey of N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one?
The InChIKey is UOFQWCIHRPRBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C13H24O.2C2H6/c1-4-12(17)14-11-7-5-6-10(8(2)15)13(11)9(3)16;1-5-8-13(14)10-9-12(7-3)11(4)6-2;2*1-2/h5-7H,4H2,1-3H3,(H,14,17);7,11-12H,3,5-6,8-10H2,1-2,4H3;2*1-2H3.
What are the key properties of N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one?
N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one has a molecular weight of 489.74 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-diacetylphenyl)propanamide;ethane;7-ethenyl-8-methyldecan-4-one is sourced from PubChem (CID 176967427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).