(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol

C10H19NO3 — CID 2293970

IUPAC(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol
SMILESCC(C)=CCC(C)(C)[C@@H](O)C[N+](=O)[O-]
InChIInChI=1S/C10H19NO3/c1-8(2)5-6-10(3,4)9(12)7-11(13)14/h5,9,12H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyZNRQGYSETWOLQP-VIFPVBQESA-N
MW201.27 g/mol
LogP2.01
Rot. Bonds5

About (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol

(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol (PubChem CID 2293970) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol.

Molecular Properties

Compound Name(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol
PubChem CID2293970
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol
SMILESCC(C)=CCC(C)(C)[C@@H](O)C[N+](=O)[O-]
InChIInChI=1S/C10H19NO3/c1-8(2)5-6-10(3,4)9(12)7-11(13)14/h5,9,12H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyZNRQGYSETWOLQP-VIFPVBQESA-N
XLogP2.01
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.01
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 (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol?
The IUPAC name of (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol (CID 2293970) is (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol.
What is the SMILES notation for (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol?
The canonical SMILES for (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol is CC(C)=CCC(C)(C)[C@@H](O)C[N+](=O)[O-].
What is the InChIKey of (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol?
The InChIKey is ZNRQGYSETWOLQP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(2)5-6-10(3,4)9(12)7-11(13)14/h5,9,12H,6-7H2,1-4H3/t9-/m0/s1.
What are the key properties of (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol?
(2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol has a molecular weight of 201.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,6-trimethyl-1-nitrohept-5-en-2-ol is sourced from PubChem (CID 2293970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).