6-nitrooxyhexyl (Z)-oct-5-enoate

C14H25NO5 — CID 146553235

IUPAC6-nitrooxyhexyl (Z)-oct-5-enoate
SMILESCC/C=C\CCCC(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C14H25NO5/c1-2-3-4-5-8-11-14(16)19-12-9-6-7-10-13-20-15(17)18/h3-4H,2,5-13H2,1H3/b4-3-
InChIKeyJYVLEDYXVXSSSG-ARJAWSKDSA-N
MW287.36 g/mol
LogP3.43
Rot. Bonds13

About 6-nitrooxyhexyl (Z)-oct-5-enoate

6-nitrooxyhexyl (Z)-oct-5-enoate (PubChem CID 146553235) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-nitrooxyhexyl (Z)-oct-5-enoate.

Molecular Properties

Compound Name6-nitrooxyhexyl (Z)-oct-5-enoate
PubChem CID146553235
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name6-nitrooxyhexyl (Z)-oct-5-enoate
SMILESCC/C=C\CCCC(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C14H25NO5/c1-2-3-4-5-8-11-14(16)19-12-9-6-7-10-13-20-15(17)18/h3-4H,2,5-13H2,1H3/b4-3-
InChIKeyJYVLEDYXVXSSSG-ARJAWSKDSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.43
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

3-nitrooxypropyl heptanoate
CID 143381439
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
tetratriacontyl icos-13-enoate
CID 166098019

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl (Z)-oct-5-enoate?
The IUPAC name of 6-nitrooxyhexyl (Z)-oct-5-enoate (CID 146553235) is 6-nitrooxyhexyl (Z)-oct-5-enoate.
What is the SMILES notation for 6-nitrooxyhexyl (Z)-oct-5-enoate?
The canonical SMILES for 6-nitrooxyhexyl (Z)-oct-5-enoate is CC/C=C\CCCC(=O)OCCCCCCO[N+](=O)[O-].
What is the InChIKey of 6-nitrooxyhexyl (Z)-oct-5-enoate?
The InChIKey is JYVLEDYXVXSSSG-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H25NO5/c1-2-3-4-5-8-11-14(16)19-12-9-6-7-10-13-20-15(17)18/h3-4H,2,5-13H2,1H3/b4-3-.
What are the key properties of 6-nitrooxyhexyl (Z)-oct-5-enoate?
6-nitrooxyhexyl (Z)-oct-5-enoate has a molecular weight of 287.36 g/mol, XLogP of 3.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl (Z)-oct-5-enoate is sourced from PubChem (CID 146553235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).