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

C28H54N2O7 — CID 158512136

IUPAC4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate
SMILESCC(=O)CC(CN)CC(C)C.CCOC(=O)/C=C/CC(C)C.CCOC(=O)CC(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C10H19NO4.C9H19NO.C9H16O2/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14;1-7(2)4-9(6-10)5-8(3)11;1-4-11-9(10)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3;7,9H,4-6,10H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;;7-5+
InChIKeyHLEQMDGSXDODNP-AWHULUMYSA-N
MW530.75 g/mol
LogP5.62
Rot. Bonds16

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

4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate (PubChem CID 158512136) has the molecular formula C28H54N2O7 and a molecular weight of 530.75 g/mol. Its IUPAC name is 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate.

Molecular Properties

Compound Name4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate
PubChem CID158512136
Molecular FormulaC28H54N2O7
Molecular Weight530.75 g/mol
Exact Mass530.39
IUPAC Name4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate
SMILESCC(=O)CC(CN)CC(C)C.CCOC(=O)/C=C/CC(C)C.CCOC(=O)CC(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C10H19NO4.C9H19NO.C9H16O2/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14;1-7(2)4-9(6-10)5-8(3)11;1-4-11-9(10)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3;7,9H,4-6,10H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;;7-5+
InChIKeyHLEQMDGSXDODNP-AWHULUMYSA-N
XLogP5.62
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate?
The IUPAC name of 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate (CID 158512136) is 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate.
What is the SMILES notation for 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate?
The canonical SMILES for 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate is CC(=O)CC(CN)CC(C)C.CCOC(=O)/C=C/CC(C)C.CCOC(=O)CC(CC(C)C)C[N+](=O)[O-].
What is the InChIKey of 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate?
The InChIKey is HLEQMDGSXDODNP-AWHULUMYSA-N. The full InChI is InChI=1S/C10H19NO4.C9H19NO.C9H16O2/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14;1-7(2)4-9(6-10)5-8(3)11;1-4-11-9(10)7-5-6-8(2)3/h8-9H,4-7H2,1-3H3;7,9H,4-6,10H2,1-3H3;5,7-8H,4,6H2,1-3H3/b;;7-5+.
What are the key properties of 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate?
4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate has a molecular weight of 530.75 g/mol, XLogP of 5.62, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-methylheptan-2-one;ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate is sourced from PubChem (CID 158512136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).