(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene

C10H17NO2 — CID 155691987

IUPAC(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene
SMILESCC/C=C\C(=C(\C)C(C)C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO2/c1-5-6-7-10(11(12)13)9(4)8(2)3/h6-8H,5H2,1-4H3/b7-6-,10-9+
InChIKeyWSQJZNFGJNVZNP-IXWMQOLASA-N
MW183.25 g/mol
LogP3.16
Rot. Bonds4

About (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene

(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene (PubChem CID 155691987) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene
PubChem CID155691987
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene
SMILESCC/C=C\C(=C(\C)C(C)C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO2/c1-5-6-7-10(11(12)13)9(4)8(2)3/h6-8H,5H2,1-4H3/b7-6-,10-9+
InChIKeyWSQJZNFGJNVZNP-IXWMQOLASA-N
XLogP3.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene?
The IUPAC name of (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene (CID 155691987) is (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene.
What is the SMILES notation for (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene?
The canonical SMILES for (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene is CC/C=C\C(=C(\C)C(C)C)[N+](=O)[O-].
What is the InChIKey of (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene?
The InChIKey is WSQJZNFGJNVZNP-IXWMQOLASA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-6-7-10(11(12)13)9(4)8(2)3/h6-8H,5H2,1-4H3/b7-6-,10-9+.
What are the key properties of (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene?
(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene has a molecular weight of 183.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene is sourced from PubChem (CID 155691987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).