[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate

C14H22N2O10 — CID 143381556

IUPAC[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCC(CO[N+](=O)[O-])OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C14H22N2O10/c1-2-3-4-5-7-13(17)23-10-12(11-25-16(21)22)26-14(18)8-6-9-24-15(19)20/h2-3,12H,4-11H2,1H3/b3-2-
InChIKeyLXFKDDGPTYGECO-IHWYPQMZSA-N
MW378.33 g/mol
LogP1.38
Rot. Bonds15

About [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate

[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate (PubChem CID 143381556) has the molecular formula C14H22N2O10 and a molecular weight of 378.33 g/mol. Its IUPAC name is [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate.

Molecular Properties

Compound Name[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate
PubChem CID143381556
Molecular FormulaC14H22N2O10
Molecular Weight378.33 g/mol
Exact Mass378.13
IUPAC Name[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCC(CO[N+](=O)[O-])OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C14H22N2O10/c1-2-3-4-5-7-13(17)23-10-12(11-25-16(21)22)26-14(18)8-6-9-24-15(19)20/h2-3,12H,4-11H2,1H3/b3-2-
InChIKeyLXFKDDGPTYGECO-IHWYPQMZSA-N
XLogP1.38
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate
CID 144929453
[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate
CID 167703088
[3-[(Z)-dodec-5-enoyl]oxy-2-heptadecanoyloxypropyl] nonadecanoate
CID 138313592
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 138315781
[3-[(Z)-dodec-5-enoyl]oxy-2-octadecanoyloxypropyl] nonadecanoate
CID 138177088
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-henicos-9-enoate
CID 138181764
[3-[(Z)-dodec-5-enoyl]oxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 138264428
[3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate
CID 138127513
[3-[(Z)-dodec-5-enoyl]oxy-2-tridecanoyloxypropyl] hexadecanoate
CID 138183672
2,3-bis[[(Z)-dodec-5-enoyl]oxy]propyl (Z)-octadec-11-enoate
CID 138181370
[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] tridecanoate
CID 172677820
[(2S)-3-phosphonooxy-2-[(E)-undec-9-enoyl]oxypropyl] pentadecanoate
CID 171362216

Frequently Asked Questions

What is the IUPAC name of [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate?
The IUPAC name of [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate (CID 143381556) is [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate.
What is the SMILES notation for [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate?
The canonical SMILES for [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)OCC(CO[N+](=O)[O-])OC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate?
The InChIKey is LXFKDDGPTYGECO-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H22N2O10/c1-2-3-4-5-7-13(17)23-10-12(11-25-16(21)22)26-14(18)8-6-9-24-15(19)20/h2-3,12H,4-11H2,1H3/b3-2-.
What are the key properties of [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate?
[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate has a molecular weight of 378.33 g/mol, XLogP of 1.38, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate is sourced from PubChem (CID 143381556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).