(2Z)-5-methoxy-1-nitrosoocta-2,5-diene

C9H15NO2 — CID 139380539

IUPAC(2Z)-5-methoxy-1-nitrosoocta-2,5-diene
SMILESCCC=C(C/C=C\CN=O)OC
InChIInChI=1S/C9H15NO2/c1-3-6-9(12-2)7-4-5-8-10-11/h4-6H,3,7-8H2,1-2H3/b5-4-,9-6?
InChIKeyHAIHRJZYINUCJY-QRSARNIISA-N
MW169.22 g/mol
LogP2.64
Rot. Bonds6

About (2Z)-5-methoxy-1-nitrosoocta-2,5-diene

(2Z)-5-methoxy-1-nitrosoocta-2,5-diene (PubChem CID 139380539) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2Z)-5-methoxy-1-nitrosoocta-2,5-diene.

Molecular Properties

Compound Name(2Z)-5-methoxy-1-nitrosoocta-2,5-diene
PubChem CID139380539
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2Z)-5-methoxy-1-nitrosoocta-2,5-diene
SMILESCCC=C(C/C=C\CN=O)OC
InChIInChI=1S/C9H15NO2/c1-3-6-9(12-2)7-4-5-8-10-11/h4-6H,3,7-8H2,1-2H3/b5-4-,9-6?
InChIKeyHAIHRJZYINUCJY-QRSARNIISA-N
XLogP2.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-methoxy-6-methylhept-3-ene
CID 12705644
methyl 3-oxooct-5-enoate
CID 85255461
methyl (3Z,5Z)-5-methylocta-3,5-dienoate
CID 142150538
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
hex-3-en-3-yl hydrogen carbonate
CID 87144135
(Z)-2-bromopent-2-enal
CID 16664496
(2Z,4Z)-5-methyl-1-nitrosoocta-2,4-diene
CID 163604604
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
1-acetyloxybut-1-enyl acetate
CID 18688720
[(4Z)-trideca-4,7-dien-5-yl] acetate
CID 87164857
(E)-N-ethyl-5-methoxyhept-4-en-3-imine
CID 176925896
(4E)-4-methoxyhepta-1,4-dien-3-one
CID 90944896

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-1-nitrosoocta-2,5-diene?
The IUPAC name of (2Z)-5-methoxy-1-nitrosoocta-2,5-diene (CID 139380539) is (2Z)-5-methoxy-1-nitrosoocta-2,5-diene.
What is the SMILES notation for (2Z)-5-methoxy-1-nitrosoocta-2,5-diene?
The canonical SMILES for (2Z)-5-methoxy-1-nitrosoocta-2,5-diene is CCC=C(C/C=C\CN=O)OC.
What is the InChIKey of (2Z)-5-methoxy-1-nitrosoocta-2,5-diene?
The InChIKey is HAIHRJZYINUCJY-QRSARNIISA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-6-9(12-2)7-4-5-8-10-11/h4-6H,3,7-8H2,1-2H3/b5-4-,9-6?.
What are the key properties of (2Z)-5-methoxy-1-nitrosoocta-2,5-diene?
(2Z)-5-methoxy-1-nitrosoocta-2,5-diene has a molecular weight of 169.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-1-nitrosoocta-2,5-diene is sourced from PubChem (CID 139380539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).