methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate

C12H23NO2 — CID 104646363

IUPACmethyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate
SMILESC/C=C/CCNC(C)CC(C)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-5-6-7-8-13-11(3)9-10(2)12(14)15-4/h5-6,10-11,13H,7-9H2,1-4H3/b6-5+
InChIKeyOGMOYRQTZIJPAZ-AATRIKPKSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate

methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate (PubChem CID 104646363) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate
PubChem CID104646363
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate
SMILESC/C=C/CCNC(C)CC(C)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-5-6-7-8-13-11(3)9-10(2)12(14)15-4/h5-6,10-11,13H,7-9H2,1-4H3/b6-5+
InChIKeyOGMOYRQTZIJPAZ-AATRIKPKSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
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-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585
methyl 2-methyl-4-(2-methylpropylamino)pentanoate
CID 104645979
methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
CID 104646397
methyl 4-(4-cyanobutylamino)-2-methylpentanoate
CID 104646277
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl 4-[(2-methoxy-2-methylpropyl)amino]-2-methylpentanoate
CID 104646437
methyl 4-(2-chloroprop-2-enylamino)-2-methylpentanoate
CID 104646630
CID 58391087
CID 58391087
(E)-N-(1-ethoxypropan-2-yl)pent-3-en-1-amine
CID 115890248
methyl 4-(2-cyclopropylpropylamino)-2-methylpentanoate
CID 104646176
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
CID 104646340

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate?
The IUPAC name of methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate (CID 104646363) is methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate?
The canonical SMILES for methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate is C/C=C/CCNC(C)CC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate?
The InChIKey is OGMOYRQTZIJPAZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-6-7-8-13-11(3)9-10(2)12(14)15-4/h5-6,10-11,13H,7-9H2,1-4H3/b6-5+.
What are the key properties of methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate?
methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate is sourced from PubChem (CID 104646363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).