ethane;2-(ethylamino)pent-4-enoic acid

C11H25NO2 — CID 142528806

IUPACethane;2-(ethylamino)pent-4-enoic acid
SMILESC=CCC(NCC)C(=O)O.CC.CC
InChIInChI=1S/C7H13NO2.2C2H6/c1-3-5-6(7(9)10)8-4-2;2*1-2/h3,6,8H,1,4-5H2,2H3,(H,9,10);2*1-2H3
InChIKeyBNHOHDAHCPOQAV-UHFFFAOYSA-N
MW203.33 g/mol
LogP2.68
Rot. Bonds5

About ethane;2-(ethylamino)pent-4-enoic acid

ethane;2-(ethylamino)pent-4-enoic acid (PubChem CID 142528806) has the molecular formula C11H25NO2 and a molecular weight of 203.33 g/mol. Its IUPAC name is ethane;2-(ethylamino)pent-4-enoic acid.

Molecular Properties

Compound Nameethane;2-(ethylamino)pent-4-enoic acid
PubChem CID142528806
Molecular FormulaC11H25NO2
Molecular Weight203.33 g/mol
Exact Mass203.19
IUPAC Nameethane;2-(ethylamino)pent-4-enoic acid
SMILESC=CCC(NCC)C(=O)O.CC.CC
InChIInChI=1S/C7H13NO2.2C2H6/c1-3-5-6(7(9)10)8-4-2;2*1-2/h3,6,8H,1,4-5H2,2H3,(H,9,10);2*1-2H3
InChIKeyBNHOHDAHCPOQAV-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethylamino)pent-4-enoic acid?
The IUPAC name of ethane;2-(ethylamino)pent-4-enoic acid (CID 142528806) is ethane;2-(ethylamino)pent-4-enoic acid.
What is the SMILES notation for ethane;2-(ethylamino)pent-4-enoic acid?
The canonical SMILES for ethane;2-(ethylamino)pent-4-enoic acid is C=CCC(NCC)C(=O)O.CC.CC.
What is the InChIKey of ethane;2-(ethylamino)pent-4-enoic acid?
The InChIKey is BNHOHDAHCPOQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.2C2H6/c1-3-5-6(7(9)10)8-4-2;2*1-2/h3,6,8H,1,4-5H2,2H3,(H,9,10);2*1-2H3.
What are the key properties of ethane;2-(ethylamino)pent-4-enoic acid?
ethane;2-(ethylamino)pent-4-enoic acid has a molecular weight of 203.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylamino)pent-4-enoic acid is sourced from PubChem (CID 142528806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).