3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide

C23H50N2O3 — CID 142070817

IUPAC3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide
SMILESC=C(N)CC(CCCC)C(C)=O.CC.CCCCCC.O=CNCCCCO
InChIInChI=1S/C10H19NO.C6H14.C5H11NO2.C2H6/c1-4-5-6-10(9(3)12)7-8(2)11;1-3-5-6-4-2;7-4-2-1-3-6-5-8;1-2/h10H,2,4-7,11H2,1,3H3;3-6H2,1-2H3;5,7H,1-4H2,(H,6,8);1-2H3
InChIKeyYYQOFQNYHRKCJK-UHFFFAOYSA-N
MW402.66 g/mol
LogP5.36
Rot. Bonds14

About 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide

3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide (PubChem CID 142070817) has the molecular formula C23H50N2O3 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide.

Molecular Properties

Compound Name3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide
PubChem CID142070817
Molecular FormulaC23H50N2O3
Molecular Weight402.66 g/mol
Exact Mass402.38
IUPAC Name3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide
SMILESC=C(N)CC(CCCC)C(C)=O.CC.CCCCCC.O=CNCCCCO
InChIInChI=1S/C10H19NO.C6H14.C5H11NO2.C2H6/c1-4-5-6-10(9(3)12)7-8(2)11;1-3-5-6-4-2;7-4-2-1-3-6-5-8;1-2/h10H,2,4-7,11H2,1,3H3;3-6H2,1-2H3;5,7H,1-4H2,(H,6,8);1-2H3
InChIKeyYYQOFQNYHRKCJK-UHFFFAOYSA-N
XLogP5.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-5-ethyl-6-oxoheptyl]formamide
CID 159837872
acetylene;3-(2-aminoprop-2-enyl)heptan-2-one;N-ethenyl-2-methylpropan-2-amine;2-methylheptane
CID 142070755
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
N-pentacosylformamide
CID 88723962
N-tetracosylformamide
CID 54077607
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
3-butylundecan-2-one
CID 10922232
N-(4-butyldecyl)formamide
CID 166649158
N-(5-heptyltridecyl)formamide
CID 166649045
3-pentylnonan-2-one
CID 21290467
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
3-butyl-6-hydroxyhept-6-en-2-one
CID 142382833

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide?
The IUPAC name of 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide (CID 142070817) is 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide.
What is the SMILES notation for 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide?
The canonical SMILES for 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide is C=C(N)CC(CCCC)C(C)=O.CC.CCCCCC.O=CNCCCCO.
What is the InChIKey of 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide?
The InChIKey is YYQOFQNYHRKCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C6H14.C5H11NO2.C2H6/c1-4-5-6-10(9(3)12)7-8(2)11;1-3-5-6-4-2;7-4-2-1-3-6-5-8;1-2/h10H,2,4-7,11H2,1,3H3;3-6H2,1-2H3;5,7H,1-4H2,(H,6,8);1-2H3.
What are the key properties of 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide?
3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide has a molecular weight of 402.66 g/mol, XLogP of 5.36, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoprop-2-enyl)heptan-2-one;ethane;hexane;N-(4-hydroxybutyl)formamide is sourced from PubChem (CID 142070817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).