(E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one

C16H27NO5 — CID 10969026

IUPAC(E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one
SMILESCC(=O)CCC/C(=C\CCC(C)OC1CCCCO1)[N+](=O)[O-]
InChIInChI=1S/C16H27NO5/c1-13(18)7-5-9-15(17(19)20)10-6-8-14(2)22-16-11-3-4-12-21-16/h10,14,16H,3-9,11-12H2,1-2H3/b15-10+
InChIKeyWQIVLKBPFAPCJS-XNTDXEJSSA-N
MW313.39 g/mol
LogP3.62
Rot. Bonds10

About (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one

(E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one (PubChem CID 10969026) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one.

Molecular Properties

Compound Name(E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one
PubChem CID10969026
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one
SMILESCC(=O)CCC/C(=C\CCC(C)OC1CCCCO1)[N+](=O)[O-]
InChIInChI=1S/C16H27NO5/c1-13(18)7-5-9-15(17(19)20)10-6-8-14(2)22-16-11-3-4-12-21-16/h10,14,16H,3-9,11-12H2,1-2H3/b15-10+
InChIKeyWQIVLKBPFAPCJS-XNTDXEJSSA-N
XLogP3.62
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-6-nitro-10-(oxan-2-yloxy)dec-6-en-2-one
CID 11130328
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
(E,4R)-8-(oxan-2-yloxy)non-2-en-4-ol
CID 25147334
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
CID 10638872
3-(oxan-2-yloxy)butanoic acid
CID 14279636
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818

Frequently Asked Questions

What is the IUPAC name of (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one?
The IUPAC name of (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one (CID 10969026) is (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one.
What is the SMILES notation for (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one?
The canonical SMILES for (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one is CC(=O)CCC/C(=C\CCC(C)OC1CCCCO1)[N+](=O)[O-].
What is the InChIKey of (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one?
The InChIKey is WQIVLKBPFAPCJS-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H27NO5/c1-13(18)7-5-9-15(17(19)20)10-6-8-14(2)22-16-11-3-4-12-21-16/h10,14,16H,3-9,11-12H2,1-2H3/b15-10+.
What are the key properties of (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one?
(E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one has a molecular weight of 313.39 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-nitro-10-(oxan-2-yloxy)undec-6-en-2-one is sourced from PubChem (CID 10969026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).