methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate

C16H29NO2 — CID 77102428

IUPACmethyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate
SMILESCCC(=CCN(C)C1CCC(CC)CC1)C(=O)OC
InChIInChI=1S/C16H29NO2/c1-5-13-7-9-15(10-8-13)17(3)12-11-14(6-2)16(18)19-4/h11,13,15H,5-10,12H2,1-4H3
InChIKeyFIWULKRQPDQCCZ-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate

methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate (PubChem CID 77102428) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate
PubChem CID77102428
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Namemethyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate
SMILESCCC(=CCN(C)C1CCC(CC)CC1)C(=O)OC
InChIInChI=1S/C16H29NO2/c1-5-13-7-9-15(10-8-13)17(3)12-11-14(6-2)16(18)19-4/h11,13,15H,5-10,12H2,1-4H3
InChIKeyFIWULKRQPDQCCZ-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate (CID 77102428) is methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate is CCC(=CCN(C)C1CCC(CC)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate?
The InChIKey is FIWULKRQPDQCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-5-13-7-9-15(10-8-13)17(3)12-11-14(6-2)16(18)19-4/h11,13,15H,5-10,12H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate?
methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate has a molecular weight of 267.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate is sourced from PubChem (CID 77102428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).