methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate

C13H25NO3 — CID 103242717

IUPACmethyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate
SMILESCCCCOCCNC/C=C(/CC)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-4-6-10-17-11-9-14-8-7-12(5-2)13(15)16-3/h7,14H,4-6,8-11H2,1-3H3/b12-7-
InChIKeyCHJLFXVRXBCGIL-GHXNOFRVSA-N
MW243.35 g/mol
LogP1.90
Rot. Bonds10

About methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate

methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate (PubChem CID 103242717) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate
PubChem CID103242717
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate
SMILESCCCCOCCNC/C=C(/CC)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-4-6-10-17-11-9-14-8-7-12(5-2)13(15)16-3/h7,14H,4-6,8-11H2,1-3H3/b12-7-
InChIKeyCHJLFXVRXBCGIL-GHXNOFRVSA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,2,5,6-tetrahydropyridine-3-carboxylate
CID 205701
Butyl 1,2,3,6-tetrahydropyridine-4-carboxylate;hydrobromide
CID 45266088
Isoguvacine propyl ester
CID 196191
Butyl 1,2,3,6-tetrahydropyridine-4-carboxylate
CID 44329822
Propyl 1,2,5,6-tetrahydropyridine-3-carboxylate
CID 91725293
Methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
CID 103235309
Methyl 2-ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoate
CID 103250336
2-Ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251707
Methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate
CID 103251721
Methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate
CID 103260422
4-[2-(2,2-Difluoroethoxy)ethylamino]-2-ethylbut-2-enoic acid
CID 105917408
Methyl 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylbut-2-enoate
CID 105917421

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate (CID 103242717) is methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate is CCCCOCCNC/C=C(/CC)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate?
The InChIKey is CHJLFXVRXBCGIL-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-6-10-17-11-9-14-8-7-12(5-2)13(15)16-3/h7,14H,4-6,8-11H2,1-3H3/b12-7-.
What are the key properties of methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate?
methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103242717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).