(3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne

C12H19NO — CID 89089156

IUPAC(3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne
SMILESC#CC[C@@H](N=O)[C@H](CCC)[C@H](C)C=C
InChIInChI=1S/C12H19NO/c1-5-8-11(10(4)7-3)12(13-14)9-6-2/h2,7,10-12H,3,5,8-9H2,1,4H3/t10-,11-,12-/m1/s1
InChIKeyXFHGZRDOONMODL-IJLUTSLNSA-N
MW193.29 g/mol
LogP3.38
Rot. Bonds7

About (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne

(3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne (PubChem CID 89089156) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne.

Molecular Properties

Compound Name(3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne
PubChem CID89089156
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne
SMILESC#CC[C@@H](N=O)[C@H](CCC)[C@H](C)C=C
InChIInChI=1S/C12H19NO/c1-5-8-11(10(4)7-3)12(13-14)9-6-2/h2,7,10-12H,3,5,8-9H2,1,4H3/t10-,11-,12-/m1/s1
InChIKeyXFHGZRDOONMODL-IJLUTSLNSA-N
XLogP3.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne?
The IUPAC name of (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne (CID 89089156) is (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne.
What is the SMILES notation for (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne?
The canonical SMILES for (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne is C#CC[C@@H](N=O)[C@H](CCC)[C@H](C)C=C.
What is the InChIKey of (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne?
The InChIKey is XFHGZRDOONMODL-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-8-11(10(4)7-3)12(13-14)9-6-2/h2,7,10-12H,3,5,8-9H2,1,4H3/t10-,11-,12-/m1/s1.
What are the key properties of (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne?
(3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne has a molecular weight of 193.29 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-methyl-5-nitroso-4-propyloct-1-en-7-yne is sourced from PubChem (CID 89089156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).