ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one

C28H52N2O9 — CID 158970361

IUPACethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one
SMILESCC(=O)CC(CC(C)C)C[N+](=O)[O-].CCOC(=O)/C=C/CC(C)C.CCOC(=O)CC(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C10H19NO4.C9H17NO3.C9H16O2/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14;1-7(2)4-9(5-8(3)11)6-10(12)13;1-4-11-9(10)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;;7-5+
InChIKeyJNSRZMCCUYBMLX-AWHULUMYSA-N
MW560.73 g/mol
LogP5.93
Rot. Bonds17

About ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one

ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one (PubChem CID 158970361) has the molecular formula C28H52N2O9 and a molecular weight of 560.73 g/mol. Its IUPAC name is ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one.

Molecular Properties

Compound Nameethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one
PubChem CID158970361
Molecular FormulaC28H52N2O9
Molecular Weight560.73 g/mol
Exact Mass560.37
IUPAC Nameethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one
SMILESCC(=O)CC(CC(C)C)C[N+](=O)[O-].CCOC(=O)/C=C/CC(C)C.CCOC(=O)CC(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C10H19NO4.C9H17NO3.C9H16O2/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14;1-7(2)4-9(5-8(3)11)6-10(12)13;1-4-11-9(10)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;;7-5+
InChIKeyJNSRZMCCUYBMLX-AWHULUMYSA-N
XLogP5.93
TPSA155.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate
CID 158512136
bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane
CID 161341396
ethyl 3-(aminomethyl)-5-methylhexanoate;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate
CID 161536262
CID 169426633
CID 169426633
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate
CID 102052618

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one?
The IUPAC name of ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one (CID 158970361) is ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one.
What is the SMILES notation for ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one?
The canonical SMILES for ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one is CC(=O)CC(CC(C)C)C[N+](=O)[O-].CCOC(=O)/C=C/CC(C)C.CCOC(=O)CC(CC(C)C)C[N+](=O)[O-].
What is the InChIKey of ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one?
The InChIKey is JNSRZMCCUYBMLX-AWHULUMYSA-N. The full InChI is InChI=1S/C10H19NO4.C9H17NO3.C9H16O2/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14;1-7(2)4-9(5-8(3)11)6-10(12)13;1-4-11-9(10)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;;7-5+.
What are the key properties of ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one?
ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one has a molecular weight of 560.73 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one is sourced from PubChem (CID 158970361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).