4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid

C10H13NO8 — CID 175320911

IUPAC4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C10H13NO8/c12-8(13)5-6-10(15)19-9(14)4-2-1-3-7-18-11(16)17/h5-6H,1-4,7H2,(H,12,13)
InChIKeyMCJMQGSXRDQYRX-UHFFFAOYSA-N
MW275.21 g/mol
LogP0.47
Rot. Bonds9

About 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid

4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid (PubChem CID 175320911) has the molecular formula C10H13NO8 and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid
PubChem CID175320911
Molecular FormulaC10H13NO8
Molecular Weight275.21 g/mol
Exact Mass275.06
IUPAC Name4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C10H13NO8/c12-8(13)5-6-10(15)19-9(14)4-2-1-3-7-18-11(16)17/h5-6H,1-4,7H2,(H,12,13)
InChIKeyMCJMQGSXRDQYRX-UHFFFAOYSA-N
XLogP0.47
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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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Related Compounds

4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
methane;11-nitrooxyundecanoic acid
CID 173491746
6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
5-[4-[5-[(Z)-4-[5-[4-(4-carboxybutanoyloxy)-4-oxobutanoyl]oxy-5-oxopentanoyl]oxy-4-oxobut-2-enoyl]oxy-5-oxopentanoyl]oxy-4-oxobutanoyl]oxy-5-oxopentanoic acid
CID 88689288
dihexadecanoyl but-2-enedioate
CID 90876992
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid (CID 175320911) is 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OC(=O)CCCCCO[N+](=O)[O-].
What is the InChIKey of 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid?
The InChIKey is MCJMQGSXRDQYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO8/c12-8(13)5-6-10(15)19-9(14)4-2-1-3-7-18-11(16)17/h5-6H,1-4,7H2,(H,12,13).
What are the key properties of 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid?
4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid has a molecular weight of 275.21 g/mol, XLogP of 0.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 175320911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).