methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate

C14H27NO2 — CID 103247233

IUPACmethyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)CCCC(C)C
InChIInChI=1S/C14H27NO2/c1-11(2)7-6-8-13(4)15-10-9-12(3)14(16)17-5/h9,11,13,15H,6-8,10H2,1-5H3
InChIKeyLCGZJAXCTNVUGZ-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.91
Rot. Bonds8

About methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate

methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate (PubChem CID 103247233) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
PubChem CID103247233
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)CCCC(C)C
InChIInChI=1S/C14H27NO2/c1-11(2)7-6-8-13(4)15-10-9-12(3)14(16)17-5/h9,11,13,15H,6-8,10H2,1-5H3
InChIKeyLCGZJAXCTNVUGZ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2,6,10,14-tetramethylpentadec-2-enoate
CID 101242201
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate
CID 107746461
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
CID 106162226
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103246742
methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate
CID 103242394

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate (CID 103247233) is methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate is COC(=O)C(C)=CCNC(C)CCCC(C)C.
What is the InChIKey of methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate?
The InChIKey is LCGZJAXCTNVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)7-6-8-13(4)15-10-9-12(3)14(16)17-5/h9,11,13,15H,6-8,10H2,1-5H3.
What are the key properties of methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate?
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate has a molecular weight of 241.37 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate is sourced from PubChem (CID 103247233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).