2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate

C19H29NO4 — CID 545685

IUPAC2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
SMILESCCC(C(CC(=O)OC(C(C)C)C(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H29NO4/c1-6-17(20(22)23)16(15-10-8-7-9-11-15)12-18(21)24-19(13(2)3)14(4)5/h7-11,13-14,16-17,19H,6,12H2,1-5H3
InChIKeyHWNNZDGQZLZLPZ-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.44
Rot. Bonds9

About 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate

2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate (PubChem CID 545685) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
PubChem CID545685
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
SMILESCCC(C(CC(=O)OC(C(C)C)C(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H29NO4/c1-6-17(20(22)23)16(15-10-8-7-9-11-15)12-18(21)24-19(13(2)3)14(4)5/h7-11,13-14,16-17,19H,6,12H2,1-5H3
InChIKeyHWNNZDGQZLZLPZ-UHFFFAOYSA-N
XLogP4.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate (CID 545685) is 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate is CCC(C(CC(=O)OC(C(C)C)C(C)C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate?
The InChIKey is HWNNZDGQZLZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-17(20(22)23)16(15-10-8-7-9-11-15)12-18(21)24-19(13(2)3)14(4)5/h7-11,13-14,16-17,19H,6,12H2,1-5H3.
What are the key properties of 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate?
2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate has a molecular weight of 335.44 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate is sourced from PubChem (CID 545685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).