(E)-10-nitrooctadec-9-enoate

C18H32NO4- — CID 170987938

IUPAC(E)-10-nitrooctadec-9-enoate
SMILESCCCCCCCC/C(=C\CCCCCCCC(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/p-1/b17-15+
InChIKeyWRADPCFZZWXOTI-BMRADRMJSA-M
MW326.46 g/mol
LogP4.38
Rot. Bonds16

About (E)-10-nitrooctadec-9-enoate

(E)-10-nitrooctadec-9-enoate (PubChem CID 170987938) has the molecular formula C18H32NO4- and a molecular weight of 326.46 g/mol. Its IUPAC name is (E)-10-nitrooctadec-9-enoate.

Molecular Properties

Compound Name(E)-10-nitrooctadec-9-enoate
PubChem CID170987938
Molecular FormulaC18H32NO4-
Molecular Weight326.46 g/mol
Exact Mass326.23
IUPAC Name(E)-10-nitrooctadec-9-enoate
SMILESCCCCCCCC/C(=C\CCCCCCCC(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/p-1/b17-15+
InChIKeyWRADPCFZZWXOTI-BMRADRMJSA-M
XLogP4.38
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
6-nitroundec-5-ene
CID 543366
(Z)-10-nitroicos-9-enal
CID 89267084
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
2-nitrooct-1-en-1-ol
CID 88545511
pentakis(cadmium(2+));decakis(decanoate)
CID 157126862
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of (E)-10-nitrooctadec-9-enoate?
The IUPAC name of (E)-10-nitrooctadec-9-enoate (CID 170987938) is (E)-10-nitrooctadec-9-enoate.
What is the SMILES notation for (E)-10-nitrooctadec-9-enoate?
The canonical SMILES for (E)-10-nitrooctadec-9-enoate is CCCCCCCC/C(=C\CCCCCCCC(=O)[O-])[N+](=O)[O-].
What is the InChIKey of (E)-10-nitrooctadec-9-enoate?
The InChIKey is WRADPCFZZWXOTI-BMRADRMJSA-M. The full InChI is InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/p-1/b17-15+.
What are the key properties of (E)-10-nitrooctadec-9-enoate?
(E)-10-nitrooctadec-9-enoate has a molecular weight of 326.46 g/mol, XLogP of 4.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-nitrooctadec-9-enoate is sourced from PubChem (CID 170987938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).