2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid

C22H38N2O8 — CID 173164915

IUPAC2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCNCCCC.C=CC(=O)O.C=CC(=O)OCCCO.C=CC(N)=O
InChIInChI=1S/C10H19NO2.C6H10O3.C3H5NO.C3H4O2/c1-4-5-6-11-7-8-13-10(12)9(2)3;1-2-6(8)9-5-3-4-7;2*1-2-3(4)5/h11H,2,4-8H2,1,3H3;2,7H,1,3-5H2;2H,1H2,(H2,4,5);2H,1H2,(H,4,5)
InChIKeyRACNMKFAKNVJPR-UHFFFAOYSA-N
MW458.55 g/mol
LogP1.51
Rot. Bonds13

About 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid

2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid (PubChem CID 173164915) has the molecular formula C22H38N2O8 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid.

Molecular Properties

Compound Name2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid
PubChem CID173164915
Molecular FormulaC22H38N2O8
Molecular Weight458.55 g/mol
Exact Mass458.26
IUPAC Name2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCNCCCC.C=CC(=O)O.C=CC(=O)OCCCO.C=CC(N)=O
InChIInChI=1S/C10H19NO2.C6H10O3.C3H5NO.C3H4O2/c1-4-5-6-11-7-8-13-10(12)9(2)3;1-2-6(8)9-5-3-4-7;2*1-2-3(4)5/h11H,2,4-8H2,1,3H3;2,7H,1,3-5H2;2H,1H2,(H2,4,5);2H,1H2,(H,4,5)
InChIKeyRACNMKFAKNVJPR-UHFFFAOYSA-N
XLogP1.51
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid
CID 158944800
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
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
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid?
The IUPAC name of 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid (CID 173164915) is 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid.
What is the SMILES notation for 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid?
The canonical SMILES for 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid is C=C(C)C(=O)OCCNCCCC.C=CC(=O)O.C=CC(=O)OCCCO.C=CC(N)=O.
What is the InChIKey of 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid?
The InChIKey is RACNMKFAKNVJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C6H10O3.C3H5NO.C3H4O2/c1-4-5-6-11-7-8-13-10(12)9(2)3;1-2-6(8)9-5-3-4-7;2*1-2-3(4)5/h11H,2,4-8H2,1,3H3;2,7H,1,3-5H2;2H,1H2,(H2,4,5);2H,1H2,(H,4,5).
What are the key properties of 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid?
2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid has a molecular weight of 458.55 g/mol, XLogP of 1.51, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 173164915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).