2-heptoxyethyl 3-aminobut-2-enoate

C13H25NO3 — CID 71409461

IUPAC2-heptoxyethyl 3-aminobut-2-enoate
SMILESCCCCCCCOCCOC(=O)C=C(C)N
InChIInChI=1S/C13H25NO3/c1-3-4-5-6-7-8-16-9-10-17-13(15)11-12(2)14/h11H,3-10,14H2,1-2H3
InChIKeyJZFWTYAFWKHWKH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds10

About 2-heptoxyethyl 3-aminobut-2-enoate

2-heptoxyethyl 3-aminobut-2-enoate (PubChem CID 71409461) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-heptoxyethyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name2-heptoxyethyl 3-aminobut-2-enoate
PubChem CID71409461
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-heptoxyethyl 3-aminobut-2-enoate
SMILESCCCCCCCOCCOC(=O)C=C(C)N
InChIInChI=1S/C13H25NO3/c1-3-4-5-6-7-8-16-9-10-17-13(15)11-12(2)14/h11H,3-10,14H2,1-2H3
InChIKeyJZFWTYAFWKHWKH-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-heptoxyethyl 3-aminobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101
bis(2-octadecoxyethyl) (E)-but-2-enedioate
CID 175154746
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 11083788
2-docosoxyethyl prop-2-enoate
CID 87118947
2-(2-decoxyethoxy)ethyl acetate
CID 526732
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
potassium;hydride;2-tetradecoxyethyl acetate
CID 174815000

Frequently Asked Questions

What is the IUPAC name of 2-heptoxyethyl 3-aminobut-2-enoate?
The IUPAC name of 2-heptoxyethyl 3-aminobut-2-enoate (CID 71409461) is 2-heptoxyethyl 3-aminobut-2-enoate.
What is the SMILES notation for 2-heptoxyethyl 3-aminobut-2-enoate?
The canonical SMILES for 2-heptoxyethyl 3-aminobut-2-enoate is CCCCCCCOCCOC(=O)C=C(C)N.
What is the InChIKey of 2-heptoxyethyl 3-aminobut-2-enoate?
The InChIKey is JZFWTYAFWKHWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-16-9-10-17-13(15)11-12(2)14/h11H,3-10,14H2,1-2H3.
What are the key properties of 2-heptoxyethyl 3-aminobut-2-enoate?
2-heptoxyethyl 3-aminobut-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 2.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxyethyl 3-aminobut-2-enoate is sourced from PubChem (CID 71409461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).