(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate

C23H39NO4 — CID 134388484

IUPAC(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCCC(CC)C1CC(COC(=O)CCCCCN(C)C(=O)/C=C\C=O)CC1C
InChIInChI=1S/C23H39NO4/c1-5-20(6-2)21-16-19(15-18(21)3)17-28-23(27)12-8-7-9-13-24(4)22(26)11-10-14-25/h10-11,14,18-21H,5-9,12-13,15-17H2,1-4H3/b11-10-
InChIKeyBAIIOEKRKCNUDB-KHPPLWFESA-N
MW393.57 g/mol
LogP4.40
Rot. Bonds13

About (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate

(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 134388484) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Name(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID134388484
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCCC(CC)C1CC(COC(=O)CCCCCN(C)C(=O)/C=C\C=O)CC1C
InChIInChI=1S/C23H39NO4/c1-5-20(6-2)21-16-19(15-18(21)3)17-28-23(27)12-8-7-9-13-24(4)22(26)11-10-14-25/h10-11,14,18-21H,5-9,12-13,15-17H2,1-4H3/b11-10-
InChIKeyBAIIOEKRKCNUDB-KHPPLWFESA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 177148979
4-[methoxy(methyl)amino]pent-4-enal;(Z)-N-methyl-4-oxo-N-(6-oxohexyl)but-2-enamide
CID 142369721
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclobutylmethyl octanoate
CID 176885511
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
(Z)-N'-hexyl-N'-methylbut-2-enediamide
CID 87339309
cycloheptylmethyl tridecanoate
CID 54548120
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
ethyl 7-(dimethylamino)heptanoate
CID 170069476
N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
CID 145224405
(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate
CID 166854633
(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide
CID 142846530

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (CID 134388484) is (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is CCC(CC)C1CC(COC(=O)CCCCCN(C)C(=O)/C=C\C=O)CC1C.
What is the InChIKey of (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is BAIIOEKRKCNUDB-KHPPLWFESA-N. The full InChI is InChI=1S/C23H39NO4/c1-5-20(6-2)21-16-19(15-18(21)3)17-28-23(27)12-8-7-9-13-24(4)22(26)11-10-14-25/h10-11,14,18-21H,5-9,12-13,15-17H2,1-4H3/b11-10-.
What are the key properties of (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 393.57 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 134388484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).