methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate

C16H27NO5 — CID 11034345

IUPACmethyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate
SMILESCOC(=O)/C=C/CCC/C=C\CCCCC(O)C(C)[N+](=O)[O-]
InChIInChI=1S/C16H27NO5/c1-14(17(20)21)15(18)12-10-8-6-4-3-5-7-9-11-13-16(19)22-2/h3-4,11,13-15,18H,5-10,12H2,1-2H3/b4-3-,13-11+
InChIKeyARVBZRPVPQBHIH-KBCNIFDOSA-N
MW313.39 g/mol
LogP3.03
Rot. Bonds12

About methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate

methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate (PubChem CID 11034345) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate
PubChem CID11034345
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Namemethyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate
SMILESCOC(=O)/C=C/CCC/C=C\CCCCC(O)C(C)[N+](=O)[O-]
InChIInChI=1S/C16H27NO5/c1-14(17(20)21)15(18)12-10-8-6-4-3-5-7-9-11-13-16(19)22-2/h3-4,11,13-15,18H,5-10,12H2,1-2H3/b4-3-,13-11+
InChIKeyARVBZRPVPQBHIH-KBCNIFDOSA-N
XLogP3.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
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': '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 methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate?
The IUPAC name of methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate (CID 11034345) is methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate.
What is the SMILES notation for methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate?
The canonical SMILES for methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate is COC(=O)/C=C/CCC/C=C\CCCCC(O)C(C)[N+](=O)[O-].
What is the InChIKey of methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate?
The InChIKey is ARVBZRPVPQBHIH-KBCNIFDOSA-N. The full InChI is InChI=1S/C16H27NO5/c1-14(17(20)21)15(18)12-10-8-6-4-3-5-7-9-11-13-16(19)22-2/h3-4,11,13-15,18H,5-10,12H2,1-2H3/b4-3-,13-11+.
What are the key properties of methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate?
methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate has a molecular weight of 313.39 g/mol, XLogP of 3.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate is sourced from PubChem (CID 11034345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).