[3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate

C19H31NO3 — CID 132518523

IUPAC[3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NCCCCC)C(C)C1CC=C(C)CC1
InChIInChI=1S/C19H31NO3/c1-5-7-8-13-20-19(22)18(23-17(21)6-2)15(4)16-11-9-14(3)10-12-16/h6,9,15-16,18H,2,5,7-8,10-13H2,1,3-4H3,(H,20,22)
InChIKeyIMOVTGDVCDHLAY-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.77
Rot. Bonds9

About [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate

[3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate (PubChem CID 132518523) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate
PubChem CID132518523
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NCCCCC)C(C)C1CC=C(C)CC1
InChIInChI=1S/C19H31NO3/c1-5-7-8-13-20-19(22)18(23-17(21)6-2)15(4)16-11-9-14(3)10-12-16/h6,9,15-16,18H,2,5,7-8,10-13H2,1,3-4H3,(H,20,22)
InChIKeyIMOVTGDVCDHLAY-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[(10Z,13Z,16Z)-3-(methylcarbamoyl)nonadeca-10,13,16-trien-3-yl] prop-2-enoate
CID 149644966
N-[(2R)-2-(cyclohexen-1-yl)-2-methoxyethyl]-3-ethyl-8-methylnonanamide
CID 155071172
[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate
CID 11442137
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
CID 55313098
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 55315085
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 55325022
Methyl 2-[[4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 85500798
[1-Oxo-1-(pentylamino)dodec-11-en-2-yl] prop-2-enoate
CID 102137892
2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 102166829

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate?
The IUPAC name of [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate (CID 132518523) is [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate.
What is the SMILES notation for [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate?
The canonical SMILES for [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate is C=CC(=O)OC(C(=O)NCCCCC)C(C)C1CC=C(C)CC1.
What is the InChIKey of [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate?
The InChIKey is IMOVTGDVCDHLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-7-8-13-20-19(22)18(23-17(21)6-2)15(4)16-11-9-14(3)10-12-16/h6,9,15-16,18H,2,5,7-8,10-13H2,1,3-4H3,(H,20,22).
What are the key properties of [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate?
[3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate has a molecular weight of 321.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate is sourced from PubChem (CID 132518523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).