6-prop-2-enoyloxyhexyl 4-nitropentanoate

C14H23NO6 — CID 20775228

IUPAC6-prop-2-enoyloxyhexyl 4-nitropentanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCC(C)[N+](=O)[O-]
InChIInChI=1S/C14H23NO6/c1-3-13(16)20-10-6-4-5-7-11-21-14(17)9-8-12(2)15(18)19/h3,12H,1,4-11H2,2H3
InChIKeyLPMLZOZDCIEODS-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.26
Rot. Bonds12

About 6-prop-2-enoyloxyhexyl 4-nitropentanoate

6-prop-2-enoyloxyhexyl 4-nitropentanoate (PubChem CID 20775228) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 4-nitropentanoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 4-nitropentanoate
PubChem CID20775228
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name6-prop-2-enoyloxyhexyl 4-nitropentanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCC(C)[N+](=O)[O-]
InChIInChI=1S/C14H23NO6/c1-3-13(16)20-10-6-4-5-7-11-21-14(17)9-8-12(2)15(18)19/h3,12H,1,4-11H2,2H3
InChIKeyLPMLZOZDCIEODS-UHFFFAOYSA-N
XLogP2.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 4-nitropentanoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 4-nitropentanoate (CID 20775228) is 6-prop-2-enoyloxyhexyl 4-nitropentanoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 4-nitropentanoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 4-nitropentanoate is C=CC(=O)OCCCCCCOC(=O)CCC(C)[N+](=O)[O-].
What is the InChIKey of 6-prop-2-enoyloxyhexyl 4-nitropentanoate?
The InChIKey is LPMLZOZDCIEODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-3-13(16)20-10-6-4-5-7-11-21-14(17)9-8-12(2)15(18)19/h3,12H,1,4-11H2,2H3.
What are the key properties of 6-prop-2-enoyloxyhexyl 4-nitropentanoate?
6-prop-2-enoyloxyhexyl 4-nitropentanoate has a molecular weight of 301.34 g/mol, XLogP of 2.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 4-nitropentanoate is sourced from PubChem (CID 20775228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).