4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate

C20H27NO8 — CID 143078484

IUPAC4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
SMILESCC/C=C\CCCC(=O)Oc1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H27NO8/c1-3-4-5-6-7-10-19(22)29-17-12-11-16(15-18(17)26-2)20(23)27-13-8-9-14-28-21(24)25/h4-5,11-12,15H,3,6-10,13-14H2,1-2H3/b5-4-
InChIKeyALLIIDNKVQSVKB-PLNGDYQASA-N
MW409.44 g/mol
LogP3.88
Rot. Bonds14

About 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate

4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate (PubChem CID 143078484) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate.

Molecular Properties

Compound Name4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
PubChem CID143078484
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
SMILESCC/C=C\CCCC(=O)Oc1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H27NO8/c1-3-4-5-6-7-10-19(22)29-17-12-11-16(15-18(17)26-2)20(23)27-13-8-9-14-28-21(24)25/h4-5,11-12,15H,3,6-10,13-14H2,1-2H3/b5-4-
InChIKeyALLIIDNKVQSVKB-PLNGDYQASA-N
XLogP3.88
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-nitrooxyhexyl (Z)-oct-5-enoate
CID 146553235
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
CID 15941437
4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate
CID 91140460
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11342872
4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 160627730
[2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123960054
(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate
CID 67151073
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 21044050
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate?
The IUPAC name of 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate (CID 143078484) is 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate.
What is the SMILES notation for 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate?
The canonical SMILES for 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate is CC/C=C\CCCC(=O)Oc1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate?
The InChIKey is ALLIIDNKVQSVKB-PLNGDYQASA-N. The full InChI is InChI=1S/C20H27NO8/c1-3-4-5-6-7-10-19(22)29-17-12-11-16(15-18(17)26-2)20(23)27-13-8-9-14-28-21(24)25/h4-5,11-12,15H,3,6-10,13-14H2,1-2H3/b5-4-.
What are the key properties of 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate?
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate has a molecular weight of 409.44 g/mol, XLogP of 3.88, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate is sourced from PubChem (CID 143078484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).