[(Z)-7-nitropentadec-9-en-6-yl] nitrate

C15H28N2O5 — CID 177424178

IUPAC[(Z)-7-nitropentadec-9-en-6-yl] nitrate
SMILESCCCCC/C=C\CC(C(CCCCC)O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H28N2O5/c1-3-5-7-8-9-11-12-14(16(18)19)15(22-17(20)21)13-10-6-4-2/h9,11,14-15H,3-8,10,12-13H2,1-2H3/b11-9-
InChIKeyVMARKTPBTYYVCN-LUAWRHEFSA-N
MW316.40 g/mol
LogP4.32
Rot. Bonds14

About [(Z)-7-nitropentadec-9-en-6-yl] nitrate

[(Z)-7-nitropentadec-9-en-6-yl] nitrate (PubChem CID 177424178) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(Z)-7-nitropentadec-9-en-6-yl] nitrate.

Molecular Properties

Compound Name[(Z)-7-nitropentadec-9-en-6-yl] nitrate
PubChem CID177424178
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name[(Z)-7-nitropentadec-9-en-6-yl] nitrate
SMILESCCCCC/C=C\CC(C(CCCCC)O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H28N2O5/c1-3-5-7-8-9-11-12-14(16(18)19)15(22-17(20)21)13-10-6-4-2/h9,11,14-15H,3-8,10,12-13H2,1-2H3/b11-9-
InChIKeyVMARKTPBTYYVCN-LUAWRHEFSA-N
XLogP4.32
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608
(Z)-13-hydroxy-12-nitrooctadec-9-enoic acid
CID 88900450
1,2-dihydroxyundecan-3-yl nitrate
CID 15167145
nitro (Z)-2-methyloctadec-9-enoate
CID 174696597
(7Z,10Z,13Z,16Z)-5-hydroxy-4-nitrodocosa-7,10,13,16-tetraenal
CID 173492249
(5Z,8Z,14Z)-12-hydroxy-11-nitroicosa-5,8,14-trienoic acid
CID 101152121
(5Z,11Z,14Z)-8-hydroxy-9-nitroicosa-5,11,14-trienoic acid
CID 101152126
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
(Z)-pentadec-8-en-6-ol
CID 10398809
(Z)-octadec-10-en-8-ol
CID 173051806
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-nitropentadec-9-en-6-yl] nitrate?
The IUPAC name of [(Z)-7-nitropentadec-9-en-6-yl] nitrate (CID 177424178) is [(Z)-7-nitropentadec-9-en-6-yl] nitrate.
What is the SMILES notation for [(Z)-7-nitropentadec-9-en-6-yl] nitrate?
The canonical SMILES for [(Z)-7-nitropentadec-9-en-6-yl] nitrate is CCCCC/C=C\CC(C(CCCCC)O[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [(Z)-7-nitropentadec-9-en-6-yl] nitrate?
The InChIKey is VMARKTPBTYYVCN-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-3-5-7-8-9-11-12-14(16(18)19)15(22-17(20)21)13-10-6-4-2/h9,11,14-15H,3-8,10,12-13H2,1-2H3/b11-9-.
What are the key properties of [(Z)-7-nitropentadec-9-en-6-yl] nitrate?
[(Z)-7-nitropentadec-9-en-6-yl] nitrate has a molecular weight of 316.40 g/mol, XLogP of 4.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-nitropentadec-9-en-6-yl] nitrate is sourced from PubChem (CID 177424178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).