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

C11H21NO2 — CID 175405192

IUPAC(4-amino-4-ethylhexan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)CC(N)(CC)CC
InChIInChI=1S/C11H21NO2/c1-5-10(13)14-9(4)8-11(12,6-2)7-3/h5,9H,1,6-8,12H2,2-4H3
InChIKeyOCXZRALTKCMKQC-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.01
Rot. Bonds6

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

(4-amino-4-ethylhexan-2-yl) prop-2-enoate (PubChem CID 175405192) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (4-amino-4-ethylhexan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-amino-4-ethylhexan-2-yl) prop-2-enoate
PubChem CID175405192
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(4-amino-4-ethylhexan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)CC(N)(CC)CC
InChIInChI=1S/C11H21NO2/c1-5-10(13)14-9(4)8-11(12,6-2)7-3/h5,9H,1,6-8,12H2,2-4H3
InChIKeyOCXZRALTKCMKQC-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

2-ethyl-4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)pentanoate;rubidium(1+)
CID 141469617
CID 172734708
CID 172734708
sodium 4-oxobutan-2-yl prop-2-enoate
CID 161109002
4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
CID 57276190
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
magnesium bis(4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)-2-propylpentanoate)
CID 141469581
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
N-(4-amino-4-ethylhexan-2-yl)prop-2-enamide
CID 88844462
5-methylhexan-2-yl prop-2-enoate
CID 151222941

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-ethylhexan-2-yl) prop-2-enoate?
The IUPAC name of (4-amino-4-ethylhexan-2-yl) prop-2-enoate (CID 175405192) is (4-amino-4-ethylhexan-2-yl) prop-2-enoate.
What is the SMILES notation for (4-amino-4-ethylhexan-2-yl) prop-2-enoate?
The canonical SMILES for (4-amino-4-ethylhexan-2-yl) prop-2-enoate is C=CC(=O)OC(C)CC(N)(CC)CC.
What is the InChIKey of (4-amino-4-ethylhexan-2-yl) prop-2-enoate?
The InChIKey is OCXZRALTKCMKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-10(13)14-9(4)8-11(12,6-2)7-3/h5,9H,1,6-8,12H2,2-4H3.
What are the key properties of (4-amino-4-ethylhexan-2-yl) prop-2-enoate?
(4-amino-4-ethylhexan-2-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 (4-amino-4-ethylhexan-2-yl) prop-2-enoate is sourced from PubChem (CID 175405192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).