N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile

C34H60N2O4 — CID 6455669

IUPACN-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=CC#N.C=CC(=O)NC(C)(C)CC(C)=O
InChIInChI=1S/C22H42O2.C9H15NO2.C3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5-8(12)10-9(3,4)6-7(2)11;1-2-3-4/h2,4-20H2,1,3H3;5H,1,6H2,2-4H3,(H,10,12);2H,1H2
InChIKeyURGCTJATYIIXAX-UHFFFAOYSA-N
MW560.86 g/mol
LogP9.11
Rot. Bonds22

About N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile

N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile (PubChem CID 6455669) has the molecular formula C34H60N2O4 and a molecular weight of 560.86 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile
PubChem CID6455669
Molecular FormulaC34H60N2O4
Molecular Weight560.86 g/mol
Exact Mass560.46
IUPAC NameN-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=CC#N.C=CC(=O)NC(C)(C)CC(C)=O
InChIInChI=1S/C22H42O2.C9H15NO2.C3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5-8(12)10-9(3,4)6-7(2)11;1-2-3-4/h2,4-20H2,1,3H3;5H,1,6H2,2-4H3,(H,10,12);2H,1H2
InChIKeyURGCTJATYIIXAX-UHFFFAOYSA-N
XLogP9.11
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
CID 174821612
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile?
The IUPAC name of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile (CID 6455669) is N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile?
The canonical SMILES for N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=CC#N.C=CC(=O)NC(C)(C)CC(C)=O.
What is the InChIKey of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile?
The InChIKey is URGCTJATYIIXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C9H15NO2.C3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5-8(12)10-9(3,4)6-7(2)11;1-2-3-4/h2,4-20H2,1,3H3;5H,1,6H2,2-4H3,(H,10,12);2H,1H2.
What are the key properties of N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile?
N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile has a molecular weight of 560.86 g/mol, XLogP of 9.11, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 6455669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).