2-ethyl-5-(pentylamino)pent-2-enoic acid

C12H23NO2 — CID 91604674

IUPAC2-ethyl-5-(pentylamino)pent-2-enoic acid
SMILESCCCCCNCCC=C(CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-3-5-6-9-13-10-7-8-11(4-2)12(14)15/h8,13H,3-7,9-10H2,1-2H3,(H,14,15)
InChIKeyDCMKNVDYDQYBHX-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.58
Rot. Bonds9

About 2-ethyl-5-(pentylamino)pent-2-enoic acid

2-ethyl-5-(pentylamino)pent-2-enoic acid (PubChem CID 91604674) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-ethyl-5-(pentylamino)pent-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-5-(pentylamino)pent-2-enoic acid
PubChem CID91604674
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-ethyl-5-(pentylamino)pent-2-enoic acid
SMILESCCCCCNCCC=C(CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-3-5-6-9-13-10-7-8-11(4-2)12(14)15/h8,13H,3-7,9-10H2,1-2H3,(H,14,15)
InChIKeyDCMKNVDYDQYBHX-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(pentylamino)pent-2-enoic acid?
The IUPAC name of 2-ethyl-5-(pentylamino)pent-2-enoic acid (CID 91604674) is 2-ethyl-5-(pentylamino)pent-2-enoic acid.
What is the SMILES notation for 2-ethyl-5-(pentylamino)pent-2-enoic acid?
The canonical SMILES for 2-ethyl-5-(pentylamino)pent-2-enoic acid is CCCCCNCCC=C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-5-(pentylamino)pent-2-enoic acid?
The InChIKey is DCMKNVDYDQYBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-5-6-9-13-10-7-8-11(4-2)12(14)15/h8,13H,3-7,9-10H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-5-(pentylamino)pent-2-enoic acid?
2-ethyl-5-(pentylamino)pent-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(pentylamino)pent-2-enoic acid is sourced from PubChem (CID 91604674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).