methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate

C14H21NO2 — CID 163527998

IUPACmethyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate
SMILESCOC(=O)C/C=C\NC(C)C1CC=CC=C1C
InChIInChI=1S/C14H21NO2/c1-11-7-4-5-8-13(11)12(2)15-10-6-9-14(16)17-3/h4-7,10,12-13,15H,8-9H2,1-3H3/b10-6-
InChIKeyDQLMEGLYOGUCDW-POHAHGRESA-N
MW235.33 g/mol
LogP2.56
Rot. Bonds5

About methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate

methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate (PubChem CID 163527998) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate
PubChem CID163527998
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate
SMILESCOC(=O)C/C=C\NC(C)C1CC=CC=C1C
InChIInChI=1S/C14H21NO2/c1-11-7-4-5-8-13(11)12(2)15-10-6-9-14(16)17-3/h4-7,10,12-13,15H,8-9H2,1-3H3/b10-6-
InChIKeyDQLMEGLYOGUCDW-POHAHGRESA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate?
The IUPAC name of methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate (CID 163527998) is methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate.
What is the SMILES notation for methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate?
The canonical SMILES for methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate is COC(=O)C/C=C\NC(C)C1CC=CC=C1C.
What is the InChIKey of methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate?
The InChIKey is DQLMEGLYOGUCDW-POHAHGRESA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-7-4-5-8-13(11)12(2)15-10-6-9-14(16)17-3/h4-7,10,12-13,15H,8-9H2,1-3H3/b10-6-.
What are the key properties of methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate?
methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate has a molecular weight of 235.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate is sourced from PubChem (CID 163527998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).