ethyl 2-methylidene-4-nitrotridecanoate

C16H29NO4 — CID 15496759

IUPACethyl 2-methylidene-4-nitrotridecanoate
SMILESC=C(CC(CCCCCCCCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C16H29NO4/c1-4-6-7-8-9-10-11-12-15(17(19)20)13-14(3)16(18)21-5-2/h15H,3-13H2,1-2H3
InChIKeyYDUNCBPRWVXKQH-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.28
Rot. Bonds13

About ethyl 2-methylidene-4-nitrotridecanoate

ethyl 2-methylidene-4-nitrotridecanoate (PubChem CID 15496759) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitrotridecanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitrotridecanoate
PubChem CID15496759
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 2-methylidene-4-nitrotridecanoate
SMILESC=C(CC(CCCCCCCCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C16H29NO4/c1-4-6-7-8-9-10-11-12-15(17(19)20)13-14(3)16(18)21-5-2/h15H,3-13H2,1-2H3
InChIKeyYDUNCBPRWVXKQH-UHFFFAOYSA-N
XLogP4.28
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitropentanoate
CID 10797665
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
CID 161177225
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitrotridecanoate?
The IUPAC name of ethyl 2-methylidene-4-nitrotridecanoate (CID 15496759) is ethyl 2-methylidene-4-nitrotridecanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitrotridecanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitrotridecanoate is C=C(CC(CCCCCCCCC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitrotridecanoate?
The InChIKey is YDUNCBPRWVXKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-6-7-8-9-10-11-12-15(17(19)20)13-14(3)16(18)21-5-2/h15H,3-13H2,1-2H3.
What are the key properties of ethyl 2-methylidene-4-nitrotridecanoate?
ethyl 2-methylidene-4-nitrotridecanoate has a molecular weight of 299.41 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitrotridecanoate is sourced from PubChem (CID 15496759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).