methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate

C13H25NO2 — CID 104655556

IUPACmethyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate
SMILESC=CCCC(C)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C13H25NO2/c1-6-8-9-11(4)14-12(10(3)7-2)13(15)16-5/h6,10-12,14H,1,7-9H2,2-5H3
InChIKeyZKYOKWFJJHEBFH-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds8

About methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate

methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate (PubChem CID 104655556) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate
PubChem CID104655556
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate
SMILESC=CCCC(C)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C13H25NO2/c1-6-8-9-11(4)14-12(10(3)7-2)13(15)16-5/h6,10-12,14H,1,7-9H2,2-5H3
InChIKeyZKYOKWFJJHEBFH-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658
2-(hex-5-en-2-ylamino)propanamide
CID 104581628
2-(hex-5-en-2-ylamino)-3-methoxypropanamide
CID 104584141
3-(hex-5-en-2-ylamino)pentan-1-ol
CID 104582668
methyl 3-methylhept-6-enoate
CID 19865945
3-(hept-6-en-3-ylamino)butanamide
CID 115867780
methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate
CID 79560878
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
N-(1-methoxypentan-2-yl)hex-5-en-2-amine
CID 104655717
4-(hex-5-en-2-ylamino)pentan-1-ol
CID 104582956
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate?
The IUPAC name of methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate (CID 104655556) is methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate.
What is the SMILES notation for methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate?
The canonical SMILES for methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate is C=CCCC(C)NC(C(=O)OC)C(C)CC.
What is the InChIKey of methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate?
The InChIKey is ZKYOKWFJJHEBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-8-9-11(4)14-12(10(3)7-2)13(15)16-5/h6,10-12,14H,1,7-9H2,2-5H3.
What are the key properties of methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate?
methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate has a molecular weight of 227.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate is sourced from PubChem (CID 104655556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).