(3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne

C11H17NO — CID 89089161

IUPAC(3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne
SMILESC#CC[C@@H](N=O)[C@H](CC)[C@H](C)C=C
InChIInChI=1S/C11H17NO/c1-5-8-11(12-13)10(7-3)9(4)6-2/h1,6,9-11H,2,7-8H2,3-4H3/t9-,10-,11-/m1/s1
InChIKeyURWQMDJCRURODQ-GMTAPVOTSA-N
MW179.26 g/mol
LogP2.99
Rot. Bonds6

About (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne

(3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne (PubChem CID 89089161) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne.

Molecular Properties

Compound Name(3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne
PubChem CID89089161
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne
SMILESC#CC[C@@H](N=O)[C@H](CC)[C@H](C)C=C
InChIInChI=1S/C11H17NO/c1-5-8-11(12-13)10(7-3)9(4)6-2/h1,6,9-11H,2,7-8H2,3-4H3/t9-,10-,11-/m1/s1
InChIKeyURWQMDJCRURODQ-GMTAPVOTSA-N
XLogP2.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.99
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)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne?
The IUPAC name of (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne (CID 89089161) is (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne.
What is the SMILES notation for (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne?
The canonical SMILES for (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne is C#CC[C@@H](N=O)[C@H](CC)[C@H](C)C=C.
What is the InChIKey of (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne?
The InChIKey is URWQMDJCRURODQ-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-8-11(12-13)10(7-3)9(4)6-2/h1,6,9-11H,2,7-8H2,3-4H3/t9-,10-,11-/m1/s1.
What are the key properties of (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne?
(3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne has a molecular weight of 179.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-ethyl-3-methyl-5-nitrosooct-1-en-7-yne is sourced from PubChem (CID 89089161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).