bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane

C22H38N2O12 — CID 161341396

IUPACbis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane
SMILESCC/C=C(/CC)C(=O)OCC.CCOC(=O)C(CC)C(CC)C[N+](=O)[O-].C[N+](=O)[O-].O=C=O.O=C=O
InChIInChI=1S/C10H19NO4.C9H16O2.CH3NO2.2CO2/c1-4-8(7-11(13)14)9(5-2)10(12)15-6-3;1-4-7-8(5-2)9(10)11-6-3;1-2(3)4;2*2-1-3/h8-9H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1H3;;/b;8-7-;;;
InChIKeyVMSDHIQXRBPNIC-ZQPOCUEJSA-N
MW522.55 g/mol
LogP2.90
Rot. Bonds11

About bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane

bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane (PubChem CID 161341396) has the molecular formula C22H38N2O12 and a molecular weight of 522.55 g/mol. Its IUPAC name is bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane.

Molecular Properties

Compound Namebis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane
PubChem CID161341396
Molecular FormulaC22H38N2O12
Molecular Weight522.55 g/mol
Exact Mass522.24
IUPAC Namebis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane
SMILESCC/C=C(/CC)C(=O)OCC.CCOC(=O)C(CC)C(CC)C[N+](=O)[O-].C[N+](=O)[O-].O=C=O.O=C=O
InChIInChI=1S/C10H19NO4.C9H16O2.CH3NO2.2CO2/c1-4-8(7-11(13)14)9(5-2)10(12)15-6-3;1-4-7-8(5-2)9(10)11-6-3;1-2(3)4;2*2-1-3/h8-9H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1H3;;/b;8-7-;;;
InChIKeyVMSDHIQXRBPNIC-ZQPOCUEJSA-N
XLogP2.90
TPSA207.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane
CID 158227579
ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one
CID 158970361
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-nitroethyl)cyclopentene-1-carboxylate
CID 10889233
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane?
The IUPAC name of bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane (CID 161341396) is bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane.
What is the SMILES notation for bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane?
The canonical SMILES for bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane is CC/C=C(/CC)C(=O)OCC.CCOC(=O)C(CC)C(CC)C[N+](=O)[O-].C[N+](=O)[O-].O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane?
The InChIKey is VMSDHIQXRBPNIC-ZQPOCUEJSA-N. The full InChI is InChI=1S/C10H19NO4.C9H16O2.CH3NO2.2CO2/c1-4-8(7-11(13)14)9(5-2)10(12)15-6-3;1-4-7-8(5-2)9(10)11-6-3;1-2(3)4;2*2-1-3/h8-9H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1H3;;/b;8-7-;;;.
What are the key properties of bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane?
bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane has a molecular weight of 522.55 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane is sourced from PubChem (CID 161341396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).