(3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate

C14H23NO4 — CID 578313

IUPAC(3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC1=C(C)CC(COC(=O)C(C)(C)C)([N+](=O)[O-])CC1
InChIInChI=1S/C14H23NO4/c1-10-6-7-14(15(17)18,8-11(10)2)9-19-12(16)13(3,4)5/h6-9H2,1-5H3
InChIKeyOJETVNKACRBQFO-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.11
Rot. Bonds3

About (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate

(3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 578313) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID578313
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC1=C(C)CC(COC(=O)C(C)(C)C)([N+](=O)[O-])CC1
InChIInChI=1S/C14H23NO4/c1-10-6-7-14(15(17)18,8-11(10)2)9-19-12(16)13(3,4)5/h6-9H2,1-5H3
InChIKeyOJETVNKACRBQFO-UHFFFAOYSA-N
XLogP3.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate (CID 578313) is (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate is CC1=C(C)CC(COC(=O)C(C)(C)C)([N+](=O)[O-])CC1.
What is the InChIKey of (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is OJETVNKACRBQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10-6-7-14(15(17)18,8-11(10)2)9-19-12(16)13(3,4)5/h6-9H2,1-5H3.
What are the key properties of (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
(3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 269.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 578313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).