(E)-2,5-dimethyl-5-nitrohex-3-en-2-ol

C8H15NO3 — CID 10920988

IUPAC(E)-2,5-dimethyl-5-nitrohex-3-en-2-ol
SMILESCC(C)(O)/C=C/C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-7(2,9(11)12)5-6-8(3,4)10/h5-6,10H,1-4H3/b6-5+
InChIKeyDYPJEGZUFBGTPC-AATRIKPKSA-N
MW173.21 g/mol
LogP1.37
Rot. Bonds3

About (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol

(E)-2,5-dimethyl-5-nitrohex-3-en-2-ol (PubChem CID 10920988) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol.

Molecular Properties

Compound Name(E)-2,5-dimethyl-5-nitrohex-3-en-2-ol
PubChem CID10920988
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-2,5-dimethyl-5-nitrohex-3-en-2-ol
SMILESCC(C)(O)/C=C/C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-7(2,9(11)12)5-6-8(3,4)10/h5-6,10H,1-4H3/b6-5+
InChIKeyDYPJEGZUFBGTPC-AATRIKPKSA-N
XLogP1.37
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol?
The IUPAC name of (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol (CID 10920988) is (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol.
What is the SMILES notation for (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol?
The canonical SMILES for (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol is CC(C)(O)/C=C/C(C)(C)[N+](=O)[O-].
What is the InChIKey of (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol?
The InChIKey is DYPJEGZUFBGTPC-AATRIKPKSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(2,9(11)12)5-6-8(3,4)10/h5-6,10H,1-4H3/b6-5+.
What are the key properties of (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol?
(E)-2,5-dimethyl-5-nitrohex-3-en-2-ol has a molecular weight of 173.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5-dimethyl-5-nitrohex-3-en-2-ol is sourced from PubChem (CID 10920988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).