pent-4-en-2-yl 2,2,2-triaminoacetate

C7H15N3O2 — CID 173458415

IUPACpent-4-en-2-yl 2,2,2-triaminoacetate
SMILESC=CCC(C)OC(=O)C(N)(N)N
InChIInChI=1S/C7H15N3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h3,5H,1,4,8-10H2,2H3
InChIKeyHWOWCEFSODTZNL-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.98
Rot. Bonds4

About pent-4-en-2-yl 2,2,2-triaminoacetate

pent-4-en-2-yl 2,2,2-triaminoacetate (PubChem CID 173458415) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is pent-4-en-2-yl 2,2,2-triaminoacetate.

Molecular Properties

Compound Namepent-4-en-2-yl 2,2,2-triaminoacetate
PubChem CID173458415
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Namepent-4-en-2-yl 2,2,2-triaminoacetate
SMILESC=CCC(C)OC(=O)C(N)(N)N
InChIInChI=1S/C7H15N3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h3,5H,1,4,8-10H2,2H3
InChIKeyHWOWCEFSODTZNL-UHFFFAOYSA-N
XLogP-0.98
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-pent-4-en-2-yl] acetate
CID 11040717
pent-4-en-2-yl 3,3,3-trichloropropanoate
CID 102386308
pent-4-en-2-yl 3-chlorobutanoate
CID 527686
pent-4-en-2-yl 4-chloro-4-oxobutanoate
CID 91710630
1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
CID 91729142
pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 86142613
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
1-O-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
CID 91695308
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
pent-4-en-2-yl 3-amino-3-phenylpropanoate
CID 118867225

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2,2,2-triaminoacetate?
The IUPAC name of pent-4-en-2-yl 2,2,2-triaminoacetate (CID 173458415) is pent-4-en-2-yl 2,2,2-triaminoacetate.
What is the SMILES notation for pent-4-en-2-yl 2,2,2-triaminoacetate?
The canonical SMILES for pent-4-en-2-yl 2,2,2-triaminoacetate is C=CCC(C)OC(=O)C(N)(N)N.
What is the InChIKey of pent-4-en-2-yl 2,2,2-triaminoacetate?
The InChIKey is HWOWCEFSODTZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h3,5H,1,4,8-10H2,2H3.
What are the key properties of pent-4-en-2-yl 2,2,2-triaminoacetate?
pent-4-en-2-yl 2,2,2-triaminoacetate has a molecular weight of 173.22 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 2,2,2-triaminoacetate is sourced from PubChem (CID 173458415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).