methyl 2-(pentylamino)pent-4-enoate

C11H21NO2 — CID 135182519

IUPACmethyl 2-(pentylamino)pent-4-enoate
SMILESC=CCC(NCCCCC)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-4-6-7-9-12-10(8-5-2)11(13)14-3/h5,10,12H,2,4,6-9H2,1,3H3
InChIKeyAQINMEWZXYNXHW-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.88
Rot. Bonds8

About methyl 2-(pentylamino)pent-4-enoate

methyl 2-(pentylamino)pent-4-enoate (PubChem CID 135182519) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 2-(pentylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(pentylamino)pent-4-enoate
PubChem CID135182519
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 2-(pentylamino)pent-4-enoate
SMILESC=CCC(NCCCCC)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-4-6-7-9-12-10(8-5-2)11(13)14-3/h5,10,12H,2,4,6-9H2,1,3H3
InChIKeyAQINMEWZXYNXHW-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
dimethyl 2-(butylamino)butanedioate
CID 19380122
methyl 2-(propylamino)octanoate
CID 60795997
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
nonyl 2-methylpent-4-enoate
CID 91695095
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pentylamino)pent-4-enoate?
The IUPAC name of methyl 2-(pentylamino)pent-4-enoate (CID 135182519) is methyl 2-(pentylamino)pent-4-enoate.
What is the SMILES notation for methyl 2-(pentylamino)pent-4-enoate?
The canonical SMILES for methyl 2-(pentylamino)pent-4-enoate is C=CCC(NCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-(pentylamino)pent-4-enoate?
The InChIKey is AQINMEWZXYNXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-6-7-9-12-10(8-5-2)11(13)14-3/h5,10,12H,2,4,6-9H2,1,3H3.
What are the key properties of methyl 2-(pentylamino)pent-4-enoate?
methyl 2-(pentylamino)pent-4-enoate has a molecular weight of 199.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pentylamino)pent-4-enoate is sourced from PubChem (CID 135182519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).