[1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate

C18H27NO5 — CID 132518525

IUPAC[1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NCC(=O)OCC)C(C)C1CC=C(C)CC1
InChIInChI=1S/C18H27NO5/c1-5-15(20)24-17(18(22)19-11-16(21)23-6-2)13(4)14-9-7-12(3)8-10-14/h5,7,13-14,17H,1,6,8-11H2,2-4H3,(H,19,22)
InChIKeyJVSYLHAJFYTHSC-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.15
Rot. Bonds8

About [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate

[1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate (PubChem CID 132518525) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
PubChem CID132518525
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NCC(=O)OCC)C(C)C1CC=C(C)CC1
InChIInChI=1S/C18H27NO5/c1-5-15(20)24-17(18(22)19-11-16(21)23-6-2)13(4)14-9-7-12(3)8-10-14/h5,7,13-14,17H,1,6,8-11H2,2-4H3,(H,19,22)
InChIKeyJVSYLHAJFYTHSC-UHFFFAOYSA-N
XLogP2.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 38029834
ethyl (3R,4R)-4-(acetamidomethyl)-3-(2-pentan-3-yloxyethyl)cyclohexene-1-carboxylate
CID 141946310
Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate
CID 54771415
[1-[(2-Oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate
CID 54771416
Methyl 2-[[4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 85500798
[1-[[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxododec-11-en-2-yl] prop-2-enoate
CID 102137894
2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 102166829
[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate
CID 102529848
[3-(4-Methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate
CID 132518523
[1-(Tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518524
[1-(Cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518526
[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate
CID 156818368

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The IUPAC name of [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate (CID 132518525) is [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The canonical SMILES for [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate is C=CC(=O)OC(C(=O)NCC(=O)OCC)C(C)C1CC=C(C)CC1.
What is the InChIKey of [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The InChIKey is JVSYLHAJFYTHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-5-15(20)24-17(18(22)19-11-16(21)23-6-2)13(4)14-9-7-12(3)8-10-14/h5,7,13-14,17H,1,6,8-11H2,2-4H3,(H,19,22).
What are the key properties of [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
[1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate is sourced from PubChem (CID 132518525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).