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

C19H33NO7 — CID 158944800

IUPAC2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCNCCCC.C=CC(=O)O.C=CC(=O)OCCCO
InChIInChI=1S/C10H19NO2.C6H10O3.C3H4O2/c1-4-5-6-11-7-8-13-10(12)9(2)3;1-2-6(8)9-5-3-4-7;1-2-3(4)5/h11H,2,4-8H2,1,3H3;2,7H,1,3-5H2;2H,1H2,(H,4,5)
InChIKeyJKRMWGSRMCLMHV-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.85
Rot. Bonds12

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

2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid (PubChem CID 158944800) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid
PubChem CID158944800
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCNCCCC.C=CC(=O)O.C=CC(=O)OCCCO
InChIInChI=1S/C10H19NO2.C6H10O3.C3H4O2/c1-4-5-6-11-7-8-13-10(12)9(2)3;1-2-6(8)9-5-3-4-7;1-2-3(4)5/h11H,2,4-8H2,1,3H3;2,7H,1,3-5H2;2H,1H2,(H,4,5)
InChIKeyJKRMWGSRMCLMHV-UHFFFAOYSA-N
XLogP1.85
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-enamide;prop-2-enoic acid
CID 173164915
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-enoic acid?
The IUPAC name of 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid (CID 158944800) is 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCCNCCCC.C=CC(=O)O.C=CC(=O)OCCCO.
What is the InChIKey of 2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is JKRMWGSRMCLMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C6H10O3.C3H4O2/c1-4-5-6-11-7-8-13-10(12)9(2)3;1-2-6(8)9-5-3-4-7;1-2-3(4)5/h11H,2,4-8H2,1,3H3;2,7H,1,3-5H2;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-enoic acid?
2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 387.47 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-enoic acid is sourced from PubChem (CID 158944800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).