(2-amino-2-methylheptan-4-yl) prop-2-enoate

C11H21NO2 — CID 175405204

IUPAC(2-amino-2-methylheptan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)CC(C)(C)N
InChIInChI=1S/C11H21NO2/c1-5-7-9(8-11(3,4)12)14-10(13)6-2/h6,9H,2,5,7-8,12H2,1,3-4H3
InChIKeyIGOZTZSKVCMJGF-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.01
Rot. Bonds6

About (2-amino-2-methylheptan-4-yl) prop-2-enoate

(2-amino-2-methylheptan-4-yl) prop-2-enoate (PubChem CID 175405204) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2-amino-2-methylheptan-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-methylheptan-4-yl) prop-2-enoate
PubChem CID175405204
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2-amino-2-methylheptan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)CC(C)(C)N
InChIInChI=1S/C11H21NO2/c1-5-7-9(8-11(3,4)12)14-10(13)6-2/h6,9H,2,5,7-8,12H2,1,3-4H3
InChIKeyIGOZTZSKVCMJGF-UHFFFAOYSA-N
XLogP2.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoropentan-2-yl prop-2-enoate
CID 174661468
(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
CID 175031704
pentadecan-4-yl prop-2-enoate
CID 543287
1-prop-2-enoxypentan-2-yl prop-2-enoate
CID 171774459
1-[hydroxy(2-prop-2-enoyloxypentoxy)phosphoryl]oxypentan-2-yl prop-2-enoate
CID 164851657
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
tridecan-5-yl prop-2-enoate
CID 141073146
[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
CID 89117261
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
(5-hydroxy-7-prop-2-enoyloxy-5-propylnonan-3-yl) prop-2-enoate
CID 173131238

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-methylheptan-4-yl) prop-2-enoate?
The IUPAC name of (2-amino-2-methylheptan-4-yl) prop-2-enoate (CID 175405204) is (2-amino-2-methylheptan-4-yl) prop-2-enoate.
What is the SMILES notation for (2-amino-2-methylheptan-4-yl) prop-2-enoate?
The canonical SMILES for (2-amino-2-methylheptan-4-yl) prop-2-enoate is C=CC(=O)OC(CCC)CC(C)(C)N.
What is the InChIKey of (2-amino-2-methylheptan-4-yl) prop-2-enoate?
The InChIKey is IGOZTZSKVCMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-7-9(8-11(3,4)12)14-10(13)6-2/h6,9H,2,5,7-8,12H2,1,3-4H3.
What are the key properties of (2-amino-2-methylheptan-4-yl) prop-2-enoate?
(2-amino-2-methylheptan-4-yl) prop-2-enoate has a molecular weight of 199.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-methylheptan-4-yl) prop-2-enoate is sourced from PubChem (CID 175405204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).