butyl (E)-5-aminopent-2-enoate

C9H17NO2 — CID 90071570

IUPACbutyl (E)-5-aminopent-2-enoate
SMILESCCCCOC(=O)/C=C/CCN
InChIInChI=1S/C9H17NO2/c1-2-3-8-12-9(11)6-4-5-7-10/h4,6H,2-3,5,7-8,10H2,1H3/b6-4+
InChIKeyCPPHOWAJZDXMRG-GQCTYLIASA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds6

About butyl (E)-5-aminopent-2-enoate

butyl (E)-5-aminopent-2-enoate (PubChem CID 90071570) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl (E)-5-aminopent-2-enoate.

Molecular Properties

Compound Namebutyl (E)-5-aminopent-2-enoate
PubChem CID90071570
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl (E)-5-aminopent-2-enoate
SMILESCCCCOC(=O)/C=C/CCN
InChIInChI=1S/C9H17NO2/c1-2-3-8-12-9(11)6-4-5-7-10/h4,6H,2-3,5,7-8,10H2,1H3/b6-4+
InChIKeyCPPHOWAJZDXMRG-GQCTYLIASA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
octadecyl 4-aminobut-2-enoate
CID 91421373
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979

Frequently Asked Questions

What is the IUPAC name of butyl (E)-5-aminopent-2-enoate?
The IUPAC name of butyl (E)-5-aminopent-2-enoate (CID 90071570) is butyl (E)-5-aminopent-2-enoate.
What is the SMILES notation for butyl (E)-5-aminopent-2-enoate?
The canonical SMILES for butyl (E)-5-aminopent-2-enoate is CCCCOC(=O)/C=C/CCN.
What is the InChIKey of butyl (E)-5-aminopent-2-enoate?
The InChIKey is CPPHOWAJZDXMRG-GQCTYLIASA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-8-12-9(11)6-4-5-7-10/h4,6H,2-3,5,7-8,10H2,1H3/b6-4+.
What are the key properties of butyl (E)-5-aminopent-2-enoate?
butyl (E)-5-aminopent-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-5-aminopent-2-enoate is sourced from PubChem (CID 90071570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).