butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

C28H52N4O7 — CID 142041991

IUPACbutane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESCCCC.CCCCCC(O)CC.COC(C)=O.O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H18N4O4.C8H18O.C4H10.C3H6O2/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10;1-3-5-6-7-8(9)4-2;1-3-4-2;1-3(4)5-2/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21);8-9H,3-7H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyLYNLCINLCMFHAC-UHFFFAOYSA-N
MW556.75 g/mol
LogP2.24
Rot. Bonds6

About butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041991) has the molecular formula C28H52N4O7 and a molecular weight of 556.75 g/mol. Its IUPAC name is butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Namebutane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041991
Molecular FormulaC28H52N4O7
Molecular Weight556.75 g/mol
Exact Mass556.38
IUPAC Namebutane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESCCCC.CCCCCC(O)CC.COC(C)=O.O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H18N4O4.C8H18O.C4H10.C3H6O2/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10;1-3-5-6-7-8(9)4-2;1-3-4-2;1-3(4)5-2/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21);8-9H,3-7H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyLYNLCINLCMFHAC-UHFFFAOYSA-N
XLogP2.24
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione with MolForge

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Related Compounds

1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 142041951
2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041830
(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 142041974
butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid
CID 142041938
(4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-5-oxo-4-(pentadecanoylamino)pentanoic acid
CID 71716665
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid
CID 59033750
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
CID 22839958
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one
CID 91602626
methyl (3S,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
CID 159274047
(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate
CID 91232458

Frequently Asked Questions

What is the IUPAC name of butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041991) is butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is CCCC.CCCCCC(O)CC.COC(C)=O.O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.
What is the InChIKey of butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is LYNLCINLCMFHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C8H18O.C4H10.C3H6O2/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10;1-3-5-6-7-8(9)4-2;1-3-4-2;1-3(4)5-2/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21);8-9H,3-7H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 556.75 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).