ethyl 2-methylidene-4-nitrotetradec-13-enoate

C17H29NO4 — CID 11162716

IUPACethyl 2-methylidene-4-nitrotetradec-13-enoate
SMILESC=CCCCCCCCCC(CC(=C)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C17H29NO4/c1-4-6-7-8-9-10-11-12-13-16(18(20)21)14-15(3)17(19)22-5-2/h4,16H,1,3,5-14H2,2H3
InChIKeyXPTJDTRVCQAMMZ-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.45
Rot. Bonds14

About ethyl 2-methylidene-4-nitrotetradec-13-enoate

ethyl 2-methylidene-4-nitrotetradec-13-enoate (PubChem CID 11162716) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitrotetradec-13-enoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitrotetradec-13-enoate
PubChem CID11162716
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameethyl 2-methylidene-4-nitrotetradec-13-enoate
SMILESC=CCCCCCCCCC(CC(=C)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C17H29NO4/c1-4-6-7-8-9-10-11-12-13-16(18(20)21)14-15(3)17(19)22-5-2/h4,16H,1,3,5-14H2,2H3
InChIKeyXPTJDTRVCQAMMZ-UHFFFAOYSA-N
XLogP4.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
Ethyl 2-methylidene-4-nitrononanoate
CID 15496755
Ethyl 2-methylidene-4-nitroheptanoate
CID 15496756
1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
CID 15496757
Ethyl 9-hydroxy-2-methylidene-4-nitrononanoate
CID 15496758
Ethyl 2-methylidene-4-nitro-7-oxooctanoate
CID 15496761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitrotetradec-13-enoate?
The IUPAC name of ethyl 2-methylidene-4-nitrotetradec-13-enoate (CID 11162716) is ethyl 2-methylidene-4-nitrotetradec-13-enoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitrotetradec-13-enoate?
The canonical SMILES for ethyl 2-methylidene-4-nitrotetradec-13-enoate is C=CCCCCCCCCC(CC(=C)C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-methylidene-4-nitrotetradec-13-enoate?
The InChIKey is XPTJDTRVCQAMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-4-6-7-8-9-10-11-12-13-16(18(20)21)14-15(3)17(19)22-5-2/h4,16H,1,3,5-14H2,2H3.
What are the key properties of ethyl 2-methylidene-4-nitrotetradec-13-enoate?
ethyl 2-methylidene-4-nitrotetradec-13-enoate has a molecular weight of 311.42 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitrotetradec-13-enoate is sourced from PubChem (CID 11162716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).