methyl 2-[[(E)-pent-3-enyl]amino]hexanoate

C12H23NO2 — CID 103265585

IUPACmethyl 2-[[(E)-pent-3-enyl]amino]hexanoate
SMILESC/C=C/CCNC(CCCC)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-4-6-8-10-13-11(9-7-5-2)12(14)15-3/h4,6,11,13H,5,7-10H2,1-3H3/b6-4+
InChIKeyHNLLOJKBFTXNPM-GQCTYLIASA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds8

About methyl 2-[[(E)-pent-3-enyl]amino]hexanoate

methyl 2-[[(E)-pent-3-enyl]amino]hexanoate (PubChem CID 103265585) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-[[(E)-pent-3-enyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-pent-3-enyl]amino]hexanoate
PubChem CID103265585
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-[[(E)-pent-3-enyl]amino]hexanoate
SMILESC/C=C/CCNC(CCCC)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-4-6-8-10-13-11(9-7-5-2)12(14)15-3/h4,6,11,13H,5,7-10H2,1-3H3/b6-4+
InChIKeyHNLLOJKBFTXNPM-GQCTYLIASA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.27
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 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 2-[[3-(diethylamino)-3-oxopropyl]amino]hexanoate
CID 103868418
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate
CID 104646363
N-[(E)-pent-3-enyl]hexan-2-amine
CID 115890171
methyl 2-(4-propan-2-yloxybutylamino)hexanoate
CID 114136317
methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
CID 103267598
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-pent-3-enyl]amino]hexanoate?
The IUPAC name of methyl 2-[[(E)-pent-3-enyl]amino]hexanoate (CID 103265585) is methyl 2-[[(E)-pent-3-enyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[(E)-pent-3-enyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[(E)-pent-3-enyl]amino]hexanoate is C/C=C/CCNC(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-pent-3-enyl]amino]hexanoate?
The InChIKey is HNLLOJKBFTXNPM-GQCTYLIASA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-8-10-13-11(9-7-5-2)12(14)15-3/h4,6,11,13H,5,7-10H2,1-3H3/b6-4+.
What are the key properties of methyl 2-[[(E)-pent-3-enyl]amino]hexanoate?
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate has a molecular weight of 213.32 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-pent-3-enyl]amino]hexanoate is sourced from PubChem (CID 103265585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).